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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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/H43-d17ebb9a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H43-d17ebb9a/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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -466.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671517 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -139.850 Base-Backbone interact. energy: 1.289 local terms energy: -134.874903 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 17.672 (S_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: 7 Temperature: 1.000000 Total energy: -472.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452897 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -135.310 Base-Backbone interact. energy: 2.058 local terms energy: -146.092831 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717634 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.769 local terms energy: -134.309718 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.958752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114103 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.821 local terms energy: -129.594318 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -491.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904452 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.953 local terms energy: -143.206534 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428366 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.688 local terms energy: -135.934736 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_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: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -485.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948881 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.440 local terms energy: -143.928409 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 12.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -523.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283698 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.383 local terms energy: -144.043873 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -446.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727400 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.619 local terms energy: -131.594908 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.427268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.488050 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -105.261 Base-Backbone interact. energy: 0.340 local terms energy: -106.876187 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -506.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584804 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -136.617 Base-Backbone interact. energy: -1.307 local terms energy: -143.663930 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -518.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638235 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.157 local terms energy: -143.545613 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592513 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.860 local terms energy: -137.101478 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 5.446 (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: 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: -462.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460885 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -126.516 Base-Backbone interact. energy: -1.159 local terms energy: -130.561180 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473566 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.208 local terms energy: -120.608788 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 22.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -429.713795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.386253 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -118.978 Base-Backbone interact. energy: 0.082 local terms energy: -133.052326 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 10.672 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -512.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784558 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.044 local terms energy: -147.011663 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 8.623 (S_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: 12 Temperature: 0.950000 Total energy: -496.678939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365102 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -132.441 Base-Backbone interact. energy: -1.904 local terms energy: -138.090059 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.686 (S_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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -492.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663697 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.713 local terms energy: -131.017484 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -493.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083159 (E_RNA) where: Base-Base interactions energy: -357.259 where: short stacking energy: -131.277 Base-Backbone interact. energy: -1.242 local terms energy: -140.581687 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 5.990 (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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -436.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496392 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.930 local terms energy: -123.786101 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 19.020 (S_DIST_RNA) chem. 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: -399.552176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.552176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760021 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.088 local terms energy: -109.863989 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -442.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.794766 (E_RNA) where: Base-Base interactions energy: -323.902 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.157 local terms energy: -129.735747 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -514.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007465 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.257 local terms energy: -138.606564 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.819902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802865 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.412 local terms energy: -129.659747 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 5.983 (S_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: 13 Temperature: 1.050000 Total energy: -466.280353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583750 (E_RNA) where: Base-Base interactions energy: -334.915 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.442 local terms energy: -139.226567 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -498.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845714 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.773 local terms energy: -143.397101 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 7.834 (S_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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -425.301937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.301937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.468460 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -122.267 Base-Backbone interact. energy: 0.056 local terms energy: -128.535797 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 24.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -412.040646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.040646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.431488 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.353 local terms energy: -118.325506 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 5.391 (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: 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -419.230497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.230497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260654 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.068 local terms energy: -128.167472 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757706 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.548 local terms energy: -137.163764 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -489.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856444 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -132.635 Base-Backbone interact. energy: -1.284 local terms energy: -135.510599 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -489.391682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393152 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.940 local terms energy: -129.932285 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -491.911951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.911951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546939 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.839 local terms energy: -129.328219 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 8.635 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -408.360248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.360248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.790555 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -110.467 Base-Backbone interact. energy: 1.570 local terms energy: -125.791879 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858309 (E_RNA) where: Base-Base interactions energy: -324.798 where: short stacking energy: -122.957 Base-Backbone interact. energy: -1.222 local terms energy: -120.838036 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 21.734 (S_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: 14 Temperature: 1.300000 Total energy: -438.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.517224 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.115 local terms energy: -142.110594 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 8.780 (S_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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -504.274269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047217 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.371 local terms energy: -146.709314 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -510.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176490 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.184 local terms energy: -146.256493 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -478.046333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.046333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.754063 (E_RNA) where: Base-Base interactions energy: -342.744 where: short stacking energy: -119.276 Base-Backbone interact. energy: -1.160 local terms energy: -138.850178 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 4.708 (S_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: 15 Temperature: 1.150000 Total energy: -493.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106429 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -139.222 Base-Backbone interact. energy: 0.433 local terms energy: -134.385933 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 4.612 (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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -396.715351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.715351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.141456 (E_RNA) where: Base-Base interactions energy: -282.446 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.262 local terms energy: -122.433002 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.553834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.553834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794484 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.585 local terms energy: -126.455360 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 26.241 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -461.438813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.965172 (E_RNA) where: Base-Base interactions energy: -340.849 where: short stacking energy: -122.589 Base-Backbone interact. energy: 0.325 local terms energy: -127.442036 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 6.526 (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: 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -508.022515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.022515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482713 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.499 local terms energy: -137.842958 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 5.460 (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: 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.595117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178045 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.210 local terms energy: -133.148051 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -506.903186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.903186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617653 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -145.886 Base-Backbone interact. energy: 4.453 local terms energy: -140.565416 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -485.776115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.776115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148768 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.775 local terms energy: -132.967968 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 3.373 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -443.285801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.221055 (E_RNA) where: Base-Base interactions energy: -345.046 where: short stacking energy: -139.356 Base-Backbone interact. energy: -1.656 local terms energy: -120.518547 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 23.935 (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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -405.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.010168 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -120.965 Base-Backbone interact. energy: 2.867 local terms energy: -118.867190 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -467.605370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171799 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -129.296 Base-Backbone interact. energy: 1.511 local terms energy: -124.355411 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 6.566 (S_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: 16 Temperature: 1.350000 Total energy: -430.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.237759 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -124.080 Base-Backbone interact. energy: 2.746 local terms energy: -117.106610 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -518.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980898 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.066 local terms energy: -142.864776 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -497.991229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.991229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.230904 (E_RNA) where: Base-Base interactions energy: -370.079 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.833 local terms energy: -133.319153 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 6.240 (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: 17 Temperature: 1.050000 Total energy: -525.884230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.062192 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.700 local terms energy: -140.443167 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 6.178 (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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588881 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.211 local terms energy: -133.578144 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -479.121683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032181 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.072 local terms energy: -124.492518 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 5.910 (S_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: 17 Temperature: 1.200000 Total energy: -452.568934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.568934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.038530 (E_RNA) where: Base-Base interactions energy: -341.988 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.954 local terms energy: -133.096269 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 23.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -456.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.081800 (E_RNA) where: Base-Base interactions energy: -327.472 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.017 local terms energy: -136.592303 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 7.818 (S_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: -381.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298634 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.236 local terms energy: -114.978066 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -430.527656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.527656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703598 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.148 local terms energy: -110.958460 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -545.427297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688824 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.494 local terms energy: -143.809407 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.492572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342373 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.104 local terms energy: -146.623579 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -532.800822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594690 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.758 local terms energy: -137.095181 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 2.794 (S_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: 18 Temperature: 1.050000 Total energy: -494.119778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.545489 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.163 local terms energy: -142.161659 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -514.623483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986679 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -146.621 Base-Backbone interact. energy: -1.507 local terms energy: -134.236063 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -486.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965694 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -142.304 Base-Backbone interact. energy: 0.276 local terms energy: -127.038907 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.867 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -454.188934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525122 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.374 local terms energy: -142.194752 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 9.336 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -431.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119643 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.599 local terms energy: -110.081757 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 19.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -447.480344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.343943 (E_RNA) where: Base-Base interactions energy: -342.739 where: short stacking energy: -127.460 Base-Backbone interact. energy: -0.301 local terms energy: -107.303860 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -32.087 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -365.774253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480503 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.183 local terms energy: -105.587946 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -543.140087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463434 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.263 local terms energy: -155.198791 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.063 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -527.653944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503070 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -153.335 Base-Backbone interact. energy: 0.085 local terms energy: -139.468541 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 4.849 (S_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: 19 Temperature: 1.000000 Total energy: -526.245733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706487 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.005 local terms energy: -147.953264 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -519.332903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.332903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246841 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -145.454 Base-Backbone interact. energy: -1.880 local terms energy: -137.405685 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -486.214419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648396 (E_RNA) where: Base-Base interactions energy: -360.865 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.747 local terms energy: -132.238257 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -462.392894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.392894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713331 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -129.063 Base-Backbone interact. energy: 0.788 local terms energy: -128.688899 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018296 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.259 local terms energy: -127.866398 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.943 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -478.172055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.305294 (E_RNA) where: Base-Base interactions energy: -361.509 where: short stacking energy: -129.390 Base-Backbone interact. energy: 0.182 local terms energy: -118.978311 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -437.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361444 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.765 local terms energy: -130.196449 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 25.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -374.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.583229 (E_RNA) where: Base-Base interactions energy: -273.028 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.733 local terms energy: -111.822753 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -548.390363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.399752 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.080 local terms energy: -151.312770 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -549.239744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794023 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.886 local terms energy: -146.409086 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 4.554 (S_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: -523.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493704 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.083 local terms energy: -143.019157 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741842 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.317 local terms energy: -135.499717 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -490.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.917049 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.540 local terms energy: -133.480317 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.362678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.362678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.444913 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.013 local terms energy: -136.478688 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.797 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -494.175995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.183957 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -144.069 Base-Backbone interact. energy: 0.556 local terms energy: -125.494537 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -467.370186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300534 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.777 local terms energy: -133.052602 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -424.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.645947 (E_RNA) where: Base-Base interactions energy: -343.732 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.794 local terms energy: -108.120697 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 27.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -346.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745387 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -95.439 Base-Backbone interact. energy: 0.850 local terms energy: -95.163105 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 5.975 (S_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: -552.792331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.792331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127832 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.440 local terms energy: -145.111523 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -527.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005805 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.118 local terms energy: -143.879468 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -545.928807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453644 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.919 local terms energy: -146.287342 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -519.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745399 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -145.002 Base-Backbone interact. energy: -1.178 local terms energy: -133.810707 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.390 (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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.268192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.268192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.298513 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.110 local terms energy: -134.349925 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.917483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.800866 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -131.610 Base-Backbone interact. energy: 0.116 local terms energy: -138.990984 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -477.299586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.299586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.409744 (E_RNA) where: Base-Base interactions energy: -349.821 where: short stacking energy: -129.685 Base-Backbone interact. energy: 0.220 local terms energy: -132.809060 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 5.110 (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: 21 Temperature: 1.250000 Total energy: -459.747239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.747239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.539071 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -135.268 Base-Backbone interact. energy: 0.012 local terms energy: -112.952294 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -423.848505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.848505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335628 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -129.288 Base-Backbone interact. energy: 0.315 local terms energy: -131.841176 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 23.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -340.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.307838 (E_RNA) where: Base-Base interactions energy: -246.054 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.059 local terms energy: -106.195256 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 12.301 (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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -538.650691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114076 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.082 local terms energy: -148.286806 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -536.655329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954734 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -144.982 Base-Backbone interact. energy: 0.098 local terms energy: -135.612948 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -507.463132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361062 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.818 local terms energy: -143.396706 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -529.921962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777083 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -141.422 Base-Backbone interact. energy: 0.048 local terms energy: -156.283739 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -518.159406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727907 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -144.668 Base-Backbone interact. energy: 1.565 local terms energy: -141.760574 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300216 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.370 local terms energy: -126.234413 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 6.533 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -485.649861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.740751 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.667 local terms energy: -131.362010 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 6.091 (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: 22 Temperature: 1.250000 Total energy: -456.552839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908559 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.833 local terms energy: -127.425144 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -416.612288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.612288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.954069 (E_RNA) where: Base-Base interactions energy: -325.328 where: short stacking energy: -127.968 Base-Backbone interact. energy: -1.048 local terms energy: -114.577819 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 24.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -352.822725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.150191 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -91.206 Base-Backbone interact. energy: 0.018 local terms energy: -111.843393 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 8.327 (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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -540.651098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963145 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.025 local terms energy: -153.796629 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 7.312 (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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -535.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175987 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.446 local terms energy: -134.946902 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -512.826834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574171 (E_RNA) where: Base-Base interactions energy: -374.690 where: short stacking energy: -144.653 Base-Backbone interact. energy: 0.100 local terms energy: -144.984613 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.694222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.694222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684083 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.152 local terms energy: -145.963928 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -518.585435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936973 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.777 local terms energy: -146.472031 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -495.873174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464768 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -129.181 Base-Backbone interact. energy: 0.052 local terms energy: -144.963782 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -37.625 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -483.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536582 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -130.300 Base-Backbone interact. energy: -0.345 local terms energy: -144.254616 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 11.331 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -465.216785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.216785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967760 (E_RNA) where: Base-Base interactions energy: -341.547 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.684 local terms energy: -130.736616 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -429.882855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.882855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.577617 (E_RNA) where: Base-Base interactions energy: -329.972 where: short stacking energy: -127.630 Base-Backbone interact. energy: 1.669 local terms energy: -124.274436 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 22.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -356.762722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.717377 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.500 local terms energy: -107.378737 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172039 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -152.390 Base-Backbone interact. energy: 2.377 local terms energy: -161.718560 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -535.135920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603834 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.148 local terms energy: -150.126419 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 8.468 (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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -524.152368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437746 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -147.288 Base-Backbone interact. energy: -1.247 local terms energy: -129.876492 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -36.301 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -510.390901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237289 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -139.375 Base-Backbone interact. energy: 0.314 local terms energy: -151.025200 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -513.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537190 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -145.282 Base-Backbone interact. energy: 1.094 local terms energy: -142.196154 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -515.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062789 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.134 local terms energy: -149.548827 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -41.040 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -494.393822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821076 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.906 local terms energy: -131.931081 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -453.697336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.697336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543206 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.419 local terms energy: -130.756270 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -435.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.859138 (E_RNA) where: Base-Base interactions energy: -338.537 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.845 local terms energy: -115.476702 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -348.619927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.677034 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -81.271 Base-Backbone interact. energy: -0.369 local terms energy: -113.016724 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 13.057 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -547.378405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952046 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.731 local terms energy: -156.172277 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -40.018 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -530.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970443 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.187 local terms energy: -149.319188 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -522.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108538 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.053 local terms energy: -139.067684 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -541.574083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683735 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.402 local terms energy: -154.752162 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -504.638608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494777 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.983 local terms energy: -128.979272 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 3.856 (S_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: -509.756020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.093701 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.602 local terms energy: -142.160263 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -514.432045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.432045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.736150 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -148.914 Base-Backbone interact. energy: 0.489 local terms energy: -136.250690 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.722 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -460.180308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.375416 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -125.370 Base-Backbone interact. energy: -1.919 local terms energy: -136.365993 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 13.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -416.381285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.381285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.146084 (E_RNA) where: Base-Base interactions energy: -322.235 where: short stacking energy: -122.706 Base-Backbone interact. energy: -1.535 local terms energy: -121.376882 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 28.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -345.091587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.010337 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -108.979 Base-Backbone interact. energy: 0.007 local terms energy: -99.036618 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -540.357324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036711 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.166 local terms energy: -144.282465 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 9.679 (S_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: -552.806899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433566 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -147.888 Base-Backbone interact. energy: 3.486 local terms energy: -149.383875 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -37.741 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -530.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942251 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.327 local terms energy: -141.583768 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -546.633086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407195 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.002 local terms energy: -144.043886 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -526.327630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614799 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.626 local terms energy: -138.311331 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 6.287 (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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -511.425733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917286 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.410 local terms energy: -130.278653 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -518.608059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.608059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795165 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.548 local terms energy: -135.096564 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 5.187 (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: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -471.162327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482460 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.745 local terms energy: -142.311624 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -416.399224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.399224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.263717 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.773 local terms energy: -121.879219 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 17.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -329.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297418 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.370 local terms energy: -103.777970 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -539.985987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731912 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.604 local terms energy: -148.610533 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 9.746 (S_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: -559.739739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849707 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -152.689 Base-Backbone interact. energy: 0.343 local terms energy: -145.756158 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.756 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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -526.350763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.350763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880842 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -144.453 Base-Backbone interact. energy: 3.383 local terms energy: -142.256886 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -556.461430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105988 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.039 local terms energy: -150.797715 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -520.503947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.934673 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.669 local terms energy: -147.434551 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 4.431 (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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -507.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620427 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -141.906 Base-Backbone interact. energy: 0.300 local terms energy: -141.874914 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -513.047284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763742 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.501 local terms energy: -123.776902 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -408.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250829 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.326 local terms energy: -111.269966 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 23.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -438.239936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822744 (E_RNA) where: Base-Base interactions energy: -325.144 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.740 local terms energy: -121.938601 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -332.841229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.841229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040353 (E_RNA) where: Base-Base interactions energy: -240.109 where: short stacking energy: -82.505 Base-Backbone interact. energy: 1.646 local terms energy: -104.577706 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 10.199 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -561.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333509 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -152.523 Base-Backbone interact. energy: 0.612 local terms energy: -153.668963 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.835 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -537.113888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467525 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.105 local terms energy: -144.501877 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.903 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -553.608466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951855 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.062 local terms energy: -142.454869 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 1.343 (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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -518.998514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.998514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.607099 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -144.304 Base-Backbone interact. energy: -1.024 local terms energy: -140.259325 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.464 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -511.557125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220598 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.967 local terms energy: -130.318669 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -505.023171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.023171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878451 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.767 local terms energy: -124.847009 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -522.071955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402708 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.243 local terms energy: -143.378385 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 3.331 (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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -431.828618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.444234 (E_RNA) where: Base-Base interactions energy: -323.663 where: short stacking energy: -124.753 Base-Backbone interact. energy: -1.141 local terms energy: -140.640038 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 33.616 (S_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: 28 Temperature: 1.300000 Total energy: -446.980521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.980521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714650 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -133.485 Base-Backbone interact. energy: -2.002 local terms energy: -113.331446 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 7.734 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -325.677738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.677738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.319684 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -83.745 Base-Backbone interact. energy: 1.224 local terms energy: -115.802831 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 14.642 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -567.266297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930369 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -157.316 Base-Backbone interact. energy: 1.546 local terms energy: -161.171068 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -39.252 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -567.006822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040194 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -156.872 Base-Backbone interact. energy: 0.217 local terms energy: -151.396750 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -42.181 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -540.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290732 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.009 local terms energy: -147.707182 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 11.971 (S_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: 29 Temperature: 1.050000 Total energy: -519.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835007 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -146.988 Base-Backbone interact. energy: -1.358 local terms energy: -144.186533 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -519.241120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.241120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095179 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.056 local terms energy: -136.481227 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 2.854 (S_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: 29 Temperature: 1.150000 Total energy: -525.937189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160871 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.050 local terms energy: -142.383116 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -496.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020353 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -142.530 Base-Backbone interact. energy: -1.287 local terms energy: -119.816361 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -478.893635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.870943 (E_RNA) where: Base-Base interactions energy: -350.572 where: short stacking energy: -134.977 Base-Backbone interact. energy: -1.064 local terms energy: -131.234774 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -427.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.467996 (E_RNA) where: Base-Base interactions energy: -324.827 where: short stacking energy: -119.654 Base-Backbone interact. energy: -1.052 local terms energy: -123.589309 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 22.292 (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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -317.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691148 (E_RNA) where: Base-Base interactions energy: -223.119 where: short stacking energy: -84.632 Base-Backbone interact. energy: 3.354 local terms energy: -106.925771 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -583.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864010 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -165.149 Base-Backbone interact. energy: 1.143 local terms energy: -162.093939 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -44.773 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -558.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794412 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -152.161 Base-Backbone interact. energy: 1.360 local terms energy: -146.482699 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -39.148 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -532.916639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.338878 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.652 local terms energy: -148.952696 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -537.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871122 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.021 local terms energy: -144.647449 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 10.655 (S_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: 30 Temperature: 1.100000 Total energy: -516.497546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.497546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175008 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.784 local terms energy: -147.596548 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.372715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684647 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.337 local terms energy: -133.971975 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -497.720427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700238 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.429 local terms energy: -147.924723 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -464.941075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307176 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.615 local terms energy: -123.716011 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -412.688916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.560061 (E_RNA) where: Base-Base interactions energy: -321.006 where: short stacking energy: -120.842 Base-Backbone interact. energy: -1.502 local terms energy: -110.051369 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 19.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -301.306522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.306522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.975276 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -83.734 Base-Backbone interact. energy: 1.154 local terms energy: -104.455884 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 14.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -585.926571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297150 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.051 local terms energy: -167.014381 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086505 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.016 local terms energy: -152.174069 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.452 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -529.870495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.504367 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -144.218 Base-Backbone interact. energy: 2.288 local terms energy: -141.289582 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -531.006608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423368 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.636 local terms energy: -148.293510 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -39.025 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.451519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.451519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820965 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.101 local terms energy: -146.454882 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 10.369 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -505.446568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999713 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.226 local terms energy: -131.865624 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -40.728 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -507.334286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313405 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.413 local terms energy: -143.578036 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -461.343184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952922 (E_RNA) where: Base-Base interactions energy: -336.348 where: short stacking energy: -125.785 Base-Backbone interact. energy: -1.017 local terms energy: -133.753405 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -433.637902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.637902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.489070 (E_RNA) where: Base-Base interactions energy: -328.132 where: short stacking energy: -131.480 Base-Backbone interact. energy: -1.910 local terms energy: -130.446724 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 26.851 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -307.696547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.696547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.443152 (E_RNA) where: Base-Base interactions energy: -216.787 where: short stacking energy: -64.032 Base-Backbone interact. energy: -1.135 local terms energy: -102.521830 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 12.747 (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: 32 Temperature: 0.900000 Total energy: -583.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286350 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.126 local terms energy: -162.544231 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -567.379228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664422 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.303 local terms energy: -152.039629 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -533.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944191 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.608 local terms energy: -146.040371 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 4.509 (S_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: 32 Temperature: 1.050000 Total energy: -525.094998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570568 (E_RNA) where: Base-Base interactions energy: -384.601 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.880 local terms energy: -140.089907 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -520.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570695 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.004 local terms energy: -147.614731 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -522.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749107 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.431 local terms energy: -125.891491 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.566574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.566574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.653377 (E_RNA) where: Base-Base interactions energy: -350.509 where: short stacking energy: -132.439 Base-Backbone interact. energy: -2.522 local terms energy: -130.622902 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 6.087 (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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -504.210253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044173 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.292 local terms energy: -131.924206 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -432.014161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.014161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.327102 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.944 local terms energy: -124.250869 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 28.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -311.572726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.742181 (E_RNA) where: Base-Base interactions energy: -231.370 where: short stacking energy: -89.423 Base-Backbone interact. energy: -1.310 local terms energy: -95.062142 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 16.169 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -583.403142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579339 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.159 local terms energy: -154.275154 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -555.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627048 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.842 local terms energy: -145.835954 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.042515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964727 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.890 local terms energy: -153.119136 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 7.922 (S_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: -536.682561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156788 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.044 local terms energy: -145.673061 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -525.708943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.132642 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -149.358 Base-Backbone interact. energy: 2.403 local terms energy: -137.649844 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 3.424 (S_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: 33 Temperature: 1.150000 Total energy: -524.155465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.480915 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.381 local terms energy: -131.638143 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -474.352790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635335 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -133.047 Base-Backbone interact. energy: -1.765 local terms energy: -123.883535 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -439.859328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.859328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826623 (E_RNA) where: Base-Base interactions energy: -340.096 where: short stacking energy: -131.808 Base-Backbone interact. energy: -1.282 local terms energy: -125.448473 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 26.967 (S_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: 33 Temperature: 1.300000 Total energy: -514.225821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020057 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -145.773 Base-Backbone interact. energy: -1.022 local terms energy: -134.514659 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -349.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.111324 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.475 local terms energy: -107.614367 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 17.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -570.840978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070899 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.492 local terms energy: -153.602157 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.642 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: 34 Temperature: 0.950000 Total energy: -582.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709913 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.053 local terms energy: -164.387023 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -45.775 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243850 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.906 local terms energy: -139.025331 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.571 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -535.663062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703849 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.001 local terms energy: -153.668394 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 6.041 (S_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: 34 Temperature: 1.100000 Total energy: -537.712146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.826625 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.896 local terms energy: -125.952881 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -42.520 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -507.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.089980 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -144.157 Base-Backbone interact. energy: 2.058 local terms energy: -140.154136 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.393122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.393122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335741 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -134.975 Base-Backbone interact. energy: -1.331 local terms energy: -133.686976 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.460827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734217 (E_RNA) where: Base-Base interactions energy: -354.354 where: short stacking energy: -135.709 Base-Backbone interact. energy: 0.432 local terms energy: -124.812007 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 24.273 (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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -502.093242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.350507 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.391 local terms energy: -124.724997 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 4.257 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -339.226929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969606 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -84.077 Base-Backbone interact. energy: 6.792 local terms energy: -92.584403 where: bonds (distance) C4'-P energy: -6.211 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -566.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035095 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.871 local terms energy: -153.375766 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -576.343922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696283 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.021 local terms energy: -160.247589 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -529.199260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845251 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.842 local terms energy: -150.206915 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.064 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -566.946332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231210 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -159.362 Base-Backbone interact. energy: -1.182 local terms energy: -146.610957 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -44.667 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: 35 Temperature: 1.100000 Total energy: -584.444015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584858 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.002 local terms energy: -150.396180 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -490.470195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439892 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -134.417 Base-Backbone interact. energy: -1.968 local terms energy: -136.190510 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -521.097742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.097742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925720 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -143.573 Base-Backbone interact. energy: 1.075 local terms energy: -134.657757 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -498.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.065396 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.039 local terms energy: -121.787298 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -38.262 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -436.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.347708 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -133.094 Base-Backbone interact. energy: 0.391 local terms energy: -120.356790 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 21.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -343.532565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.133830 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.643 local terms energy: -107.691984 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -587.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977672 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.143 local terms energy: -156.956113 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -543.004090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573688 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -150.796 Base-Backbone interact. energy: -2.058 local terms energy: -140.002508 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -582.069745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221153 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -164.921 Base-Backbone interact. energy: 0.954 local terms energy: -148.149699 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.083 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: 36 Temperature: 1.050000 Total energy: -529.797828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112691 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -149.652 Base-Backbone interact. energy: 0.271 local terms energy: -143.192816 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 3.315 (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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -584.122568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444454 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -149.746757 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.004 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: 36 Temperature: 1.150000 Total energy: -482.256205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.636048 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.445 local terms energy: -133.598860 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -512.622692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.622692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.743385 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -152.758 Base-Backbone interact. energy: 0.906 local terms energy: -126.918299 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 4.121 (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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -475.436169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298021 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -133.569 Base-Backbone interact. energy: 1.595 local terms energy: -121.913656 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. 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: -437.490394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.490394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.935316 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -133.614 Base-Backbone interact. energy: 0.716 local terms energy: -118.948386 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 22.445 (S_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: -373.895811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.895811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.659728 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -103.154 Base-Backbone interact. energy: 3.070 local terms energy: -106.285476 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 11.764 (S_DIST_RNA) chem. 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: -583.332851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862642 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.198 local terms energy: -151.882512 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.211 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -580.823574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024347 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -163.457 Base-Backbone interact. energy: -1.972 local terms energy: -155.428665 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -45.636 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -552.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147371 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -147.177 Base-Backbone interact. energy: -1.676 local terms energy: -145.657105 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -587.518988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720622 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.177222 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -512.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.162679 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.955 local terms energy: -141.088856 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.688 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -530.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381172 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.385 local terms energy: -132.699110 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -482.575416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537199 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.764 local terms energy: -125.669953 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -496.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037066 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.718 local terms energy: -124.267162 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -453.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725505 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -133.268 Base-Backbone interact. energy: -1.398 local terms energy: -124.983018 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 24.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -365.741356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.741356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.319394 (E_RNA) where: Base-Base interactions energy: -263.550 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.329 local terms energy: -106.440902 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 4.578 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -581.339785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801330 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -156.156 Base-Backbone interact. energy: -1.109 local terms energy: -163.403296 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.857 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: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.076673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630241 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.005 local terms energy: -165.390268 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -46.333 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -604.000963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.394887 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -162.362861 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.379 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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -537.161714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.161714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137392 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -141.742 Base-Backbone interact. energy: 0.848 local terms energy: -145.135638 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328656 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -151.265 Base-Backbone interact. energy: -2.198 local terms energy: -144.028305 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -497.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.040214 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.034 local terms energy: -130.365560 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -498.542281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823281 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -136.895 Base-Backbone interact. energy: 0.239 local terms energy: -134.352830 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -489.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595727 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -131.316 Base-Backbone interact. energy: -1.030 local terms energy: -133.057376 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -434.046378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.378018 (E_RNA) where: Base-Base interactions energy: -334.123 where: short stacking energy: -125.052 Base-Backbone interact. energy: -1.734 local terms energy: -119.520208 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 21.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -361.176005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.176005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509030 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -97.828 Base-Backbone interact. energy: 0.274 local terms energy: -104.024814 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 15.333 (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: 39 Temperature: 0.900000 Total energy: -592.483316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646699 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -160.863 Base-Backbone interact. energy: 0.027 local terms energy: -153.658599 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.731 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: 39 Temperature: 0.950000 Total energy: -593.716047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324867 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.004 local terms energy: -158.788325 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.004 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -597.035373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183274 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.004 local terms energy: -152.858984 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.809 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -551.766731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973325 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.133 local terms energy: -151.065563 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -541.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147390 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.238 local terms energy: -145.666657 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.271652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042258 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.485 local terms energy: -132.455413 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -496.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.493444 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.571 local terms energy: -133.000785 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -431.118077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.118077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039151 (E_RNA) where: Base-Base interactions energy: -338.957 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.310 local terms energy: -113.772039 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -35.457 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -456.257220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909718 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.864 local terms energy: -133.806211 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 8.652 (S_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: 39 Temperature: 1.350000 Total energy: -368.386072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.386072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.087523 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.731 local terms energy: -92.921793 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.042285 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.016 local terms energy: -163.299131 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.797 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -577.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302350 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.283 local terms energy: -153.453706 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -44.949 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: 40 Temperature: 1.000000 Total energy: -598.487895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792842 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -158.296647 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -546.884316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431926 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -151.024 Base-Backbone interact. energy: 1.982 local terms energy: -144.318464 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -39.550 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -537.168489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558592 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -144.725 Base-Backbone interact. energy: 1.598 local terms energy: -146.096500 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -508.270107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.270107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964931 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.416 local terms energy: -140.345146 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.345 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -492.916500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236275 (E_RNA) where: Base-Base interactions energy: -355.480 where: short stacking energy: -132.683 Base-Backbone interact. energy: -1.688 local terms energy: -138.068240 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -416.749839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.749839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.151690 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -117.301 Base-Backbone interact. energy: -1.653 local terms energy: -121.290701 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 25.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -467.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.612281 (E_RNA) where: Base-Base interactions energy: -354.262 where: short stacking energy: -140.151 Base-Backbone interact. energy: 0.182 local terms energy: -122.532608 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -395.271666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.271666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.193881 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.227 local terms energy: -108.430959 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.818246 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.011 local terms energy: -165.476024 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.120 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -600.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428219 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.002 local terms energy: -156.995918 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -574.490510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778423 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.632 local terms energy: -149.945927 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -44.997 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805934 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -144.244 Base-Backbone interact. energy: 3.785 local terms energy: -145.750791 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.196 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -529.307948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.874075 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -146.140 Base-Backbone interact. energy: 0.052 local terms energy: -137.122715 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.786 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -498.427704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.399272 (E_RNA) where: Base-Base interactions energy: -360.865 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.158 local terms energy: -143.376302 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 6.972 (S_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: 41 Temperature: 1.200000 Total energy: -503.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.223061 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -148.439 Base-Backbone interact. energy: 0.433 local terms energy: -135.384319 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -479.701135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.701135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630544 (E_RNA) where: Base-Base interactions energy: -353.631 where: short stacking energy: -132.349 Base-Backbone interact. energy: 0.665 local terms energy: -131.664637 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 4.929 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -407.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.658485 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.283 local terms energy: -120.200334 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 19.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -418.356035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.186056 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -116.599 Base-Backbone interact. energy: 0.313 local terms energy: -107.957318 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. 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: -611.007123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.007123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.118791 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.001 local terms energy: -171.669771 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164384 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.123 local terms energy: -159.396199 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.575 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -572.089809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118516 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -154.097 Base-Backbone interact. energy: -1.049 local terms energy: -153.773981 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -44.394 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.719640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997236 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.499 local terms energy: -131.272570 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -41.643 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.234980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851017 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.254 local terms energy: -142.739552 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -500.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.485848 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.694 local terms energy: -136.147905 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 7.367 (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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -485.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354522 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -134.834 Base-Backbone interact. energy: -1.352 local terms energy: -131.857323 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -505.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376403 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.408 local terms energy: -133.156882 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -473.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351980 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.456 local terms energy: -114.591768 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -404.987099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.143470 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -117.910 Base-Backbone interact. energy: -1.780 local terms energy: -117.556092 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. 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: -614.453039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777670 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.000 local terms energy: -169.186717 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.835 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: 43 Temperature: 0.950000 Total energy: -605.852184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931516 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.240 local terms energy: -167.220289 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -570.339448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742079 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -159.723 Base-Backbone interact. energy: -1.717 local terms energy: -149.651394 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.872 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: 43 Temperature: 1.050000 Total energy: -545.987147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806790 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.942 local terms energy: -157.936155 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.820 (S_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: 43 Temperature: 1.100000 Total energy: -521.669408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476385 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -146.092 Base-Backbone interact. energy: -1.242 local terms energy: -135.329307 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 4.807 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -511.736378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828309 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.570 local terms energy: -138.005302 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -480.956117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468563 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -130.206 Base-Backbone interact. energy: -1.042 local terms energy: -125.737254 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -518.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466731 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.365 local terms energy: -140.675410 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.755 (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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -446.606890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.606890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813271 (E_RNA) where: Base-Base interactions energy: -336.296 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.068 local terms energy: -112.448701 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -403.954718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.634423 (E_RNA) where: Base-Base interactions energy: -321.186 where: short stacking energy: -121.429 Base-Backbone interact. energy: 1.594 local terms energy: -109.042530 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 24.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -611.884161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075771 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.002 local terms energy: -168.914245 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -51.862 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: 44 Temperature: 0.950000 Total energy: -612.035836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100664 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.083 local terms energy: -168.018550 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -570.405667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.405667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647695 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.181 local terms energy: -157.358098 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -538.545388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127399 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -150.551 Base-Backbone interact. energy: 0.566 local terms energy: -147.953348 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -532.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864452 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.654 local terms energy: -148.851653 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -489.732035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554501 (E_RNA) where: Base-Base interactions energy: -366.602 where: short stacking energy: -137.850 Base-Backbone interact. energy: 0.364 local terms energy: -129.315982 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 5.822 (S_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: 44 Temperature: 1.200000 Total energy: -507.368424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493733 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.292 local terms energy: -127.611505 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -477.047918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.597509 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -136.695 Base-Backbone interact. energy: -1.255 local terms energy: -119.086716 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -489.391347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999100 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.194 local terms energy: -129.860316 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -423.631416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.631416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141686 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.808 local terms energy: -125.336085 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 23.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.048428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.200331 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.005 local terms energy: -164.153970 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.803 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -606.792942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106611 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.000 local terms energy: -165.995387 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.883 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.942779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052490 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.067 local terms energy: -143.476780 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -540.415505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973747 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -151.878 Base-Backbone interact. energy: -1.035 local terms energy: -143.842313 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -40.243 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: 45 Temperature: 1.100000 Total energy: -532.834910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559173 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -150.324 Base-Backbone interact. energy: 1.765 local terms energy: -137.245481 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -38.482 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -479.264900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040991 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.156 local terms energy: -138.017009 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -504.525935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.525935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917510 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.179 local terms energy: -126.935350 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -478.456212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652182 (E_RNA) where: Base-Base interactions energy: -352.695 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.854 local terms energy: -127.103323 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -34.096 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -472.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994639 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.770 local terms energy: -117.688744 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -437.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.469845 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -133.810 Base-Backbone interact. energy: -1.031 local terms energy: -117.518258 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 25.774 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.538791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643989 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.010 local terms energy: -174.751690 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.563 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -608.895348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968655 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.002 local terms energy: -166.772313 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -560.087591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718224 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.121 local terms energy: -152.679864 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -549.710063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088449 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -149.645 Base-Backbone interact. energy: 0.277 local terms energy: -145.050053 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.128 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -503.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681385 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.940 local terms energy: -144.033999 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -523.982909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360468 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -147.694 Base-Backbone interact. energy: -1.277 local terms energy: -132.066513 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.438 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -498.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423594 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.650 local terms energy: -134.002933 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -479.199385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010750 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.900 local terms energy: -115.510043 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -480.641337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118977 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -143.887 Base-Backbone interact. energy: 5.297 local terms energy: -131.142564 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 8.478 (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: 46 Temperature: 1.350000 Total energy: -429.041009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147415 (E_RNA) where: Base-Base interactions energy: -333.155 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.441 local terms energy: -120.550833 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 25.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -612.490636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.490636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.974372 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.041 local terms energy: -169.353103 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.962389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093459 (E_RNA) where: Base-Base interactions energy: -443.675 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.000 local terms energy: -165.418691 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -558.162799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303379 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.253 local terms energy: -140.850515 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.339 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -504.105889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.998072 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -138.634 Base-Backbone interact. energy: -1.217 local terms energy: -132.127280 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684246 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -142.154 Base-Backbone interact. energy: 0.608 local terms energy: -132.604944 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -39.615 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -504.739312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326436 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.510 local terms energy: -141.550871 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -41.942 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -512.571948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.571948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463295 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.994 local terms energy: -144.099138 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -458.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.361616 (E_RNA) where: Base-Base interactions energy: -346.523 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.413 local terms energy: -119.425553 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 7.642 (S_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: 47 Temperature: 1.300000 Total energy: -437.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.124361 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -123.256 Base-Backbone interact. energy: -0.392 local terms energy: -118.832145 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.735 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -441.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396239 (E_RNA) where: Base-Base interactions energy: -355.784 where: short stacking energy: -136.572 Base-Backbone interact. energy: 0.849 local terms energy: -109.460932 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 22.495 (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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164114 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.002 local terms energy: -164.396604 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -602.829247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036995 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -168.531740 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -570.728439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105864 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.027 local terms energy: -159.580483 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -513.917154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.917154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.760589 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -142.063 Base-Backbone interact. energy: -1.107 local terms energy: -144.750989 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 3.843 (S_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: 48 Temperature: 1.100000 Total energy: -498.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825116 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.862 local terms energy: -139.168348 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -534.597765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017963 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -148.360 Base-Backbone interact. energy: 0.677 local terms energy: -138.925410 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -489.289439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.289439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.488531 (E_RNA) where: Base-Base interactions energy: -370.637 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.310 local terms energy: -124.541246 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -512.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692189 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -139.914 Base-Backbone interact. energy: 1.478 local terms energy: -134.435896 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -37.319 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -464.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933337 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -148.073 Base-Backbone interact. energy: 4.223 local terms energy: -124.957348 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 22.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -453.424124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.424124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403633 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.591 local terms energy: -129.309330 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -621.936323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.936323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989878 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.042 local terms energy: -172.714933 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -593.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868085 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.002 local terms energy: -158.788002 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -564.473409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760932 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.014 local terms energy: -147.416578 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -500.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516907 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.881 local terms energy: -147.365578 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 4.253 (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: 49 Temperature: 1.100000 Total energy: -509.928180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318182 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.571 local terms energy: -140.118167 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.040355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761248 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.742 local terms energy: -132.955486 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -484.271421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.271421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008620 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.430 local terms energy: -133.603971 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -41.797 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -504.473734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.473734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364442 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -137.553 Base-Backbone interact. energy: -1.082 local terms energy: -142.077544 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -442.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.920121 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -128.120 Base-Backbone interact. energy: -1.048 local terms energy: -122.600684 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 21.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -456.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338328 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -127.896 Base-Backbone interact. energy: 0.340 local terms energy: -124.221108 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.023235 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.044 local terms energy: -165.877801 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -607.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134671 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.003 local terms energy: -168.012563 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.258 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -567.689915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019985 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.007 local terms energy: -140.422382 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.358 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -502.577661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433208 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -141.648 Base-Backbone interact. energy: -1.166 local terms energy: -137.239338 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 6.856 (S_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: 50 Temperature: 1.100000 Total energy: -540.703576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.703576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993394 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -151.178 Base-Backbone interact. energy: 6.155 local terms energy: -141.401356 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.924 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -495.177566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.177566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.082669 (E_RNA) where: Base-Base interactions energy: -357.963 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.270 local terms energy: -144.849078 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -508.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490267 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -135.013 Base-Backbone interact. energy: -1.087 local terms energy: -131.704954 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -484.624571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687851 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.422 local terms energy: -131.782256 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -458.952892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772010 (E_RNA) where: Base-Base interactions energy: -330.568 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.417 local terms energy: -134.787212 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -427.001857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.001857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.785235 (E_RNA) where: Base-Base interactions energy: -312.359 where: short stacking energy: -117.986 Base-Backbone interact. energy: -1.122 local terms energy: -133.303652 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -610.918575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062995 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.002 local terms energy: -161.645551 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -576.551734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831399 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.007 local terms energy: -151.318197 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -44.907 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -590.653245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859649 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -153.812531 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -557.354012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534428 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.075 local terms energy: -147.480923 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -500.074663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.242324 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -138.535 Base-Backbone interact. energy: -1.095 local terms energy: -133.194086 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.680111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.966001 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -145.497 Base-Backbone interact. energy: 1.060 local terms energy: -135.390391 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -39.100 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -491.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.737350 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.371 local terms energy: -135.972320 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.099964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.099964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.730958 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.742 local terms energy: -142.597235 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -469.289195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294875 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -131.638 Base-Backbone interact. energy: 2.323 local terms energy: -124.750032 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 9.006 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -456.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.882899 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.309 local terms energy: -124.271688 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -604.676979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101094 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.008 local terms energy: -160.585501 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -580.957621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319416 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.059 local terms energy: -151.738181 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -588.261100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488571 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -158.227287 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -50.253 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -552.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.249733 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -156.395 Base-Backbone interact. energy: 1.760 local terms energy: -139.226985 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -542.710899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.710899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031583 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -147.202 Base-Backbone interact. energy: 0.405 local terms energy: -143.058424 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -39.209 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -489.425777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.615589 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.919 local terms energy: -137.347447 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -488.732153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.732153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.012489 (E_RNA) where: Base-Base interactions energy: -359.990 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.098 local terms energy: -134.925066 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -488.463622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332791 (E_RNA) where: Base-Base interactions energy: -359.283 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.112 local terms energy: -131.937619 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -463.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679216 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.138 local terms energy: -131.023188 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -456.900193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.900193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.330187 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -117.903 Base-Backbone interact. energy: 4.040 local terms energy: -133.612489 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484543 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.238 local terms energy: -158.027775 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -51.081 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.278556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.350158 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.372007 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.245 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: 53 Temperature: 1.000000 Total energy: -576.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748382 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.047 local terms energy: -145.583941 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -548.863646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257849 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -145.246 Base-Backbone interact. energy: 0.680 local terms energy: -147.881028 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -542.046531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418649 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -151.750 Base-Backbone interact. energy: -1.002 local terms energy: -140.113044 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -508.162070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433360 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -154.072 Base-Backbone interact. energy: 1.022 local terms energy: -145.895829 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 10.271 (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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -483.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229822 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -133.378 Base-Backbone interact. energy: -1.113 local terms energy: -125.894367 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -496.748723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.748723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200887 (E_RNA) where: Base-Base interactions energy: -352.435 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.231 local terms energy: -146.535088 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 2.452 (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: 53 Temperature: 1.300000 Total energy: -481.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.894665 (E_RNA) where: Base-Base interactions energy: -359.085 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.281 local terms energy: -136.528360 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 14.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -460.158696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.774861 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.617 local terms energy: -116.871319 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.616 (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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -603.653404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032247 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.017 local terms energy: -170.565498 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -599.605963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857275 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.312847 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -580.462945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956059 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.008 local terms energy: -148.932969 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.493 (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: 54 Temperature: 1.050000 Total energy: -543.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957024 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.455 local terms energy: -138.191040 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -539.183365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150804 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.373 local terms energy: -135.188898 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -40.377 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -492.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.287385 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.160 local terms energy: -136.973048 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.309 (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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -501.284586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521326 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.181 local terms energy: -131.644590 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.897420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.897420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746452 (E_RNA) where: Base-Base interactions energy: -355.378 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.239 local terms energy: -132.129085 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -488.355249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044213 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.724 local terms energy: -119.080077 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -481.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479745 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.963 local terms energy: -131.278738 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 14.925 (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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -605.140649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309724 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.001 local terms energy: -154.820885 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.550 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -590.925366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.975270 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.003 local terms energy: -155.062464 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -592.216767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.216767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268283 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.002 local terms energy: -149.614304 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -50.270 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -547.347532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992131 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -151.076 Base-Backbone interact. energy: 2.470 local terms energy: -143.024710 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -543.271161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138267 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -149.135 Base-Backbone interact. energy: 2.737 local terms energy: -151.975234 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -40.622 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -508.648191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077719 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -139.855 Base-Backbone interact. energy: -1.133 local terms energy: -137.516879 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 7.430 (S_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: 55 Temperature: 1.200000 Total energy: -491.958396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.958396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.587202 (E_RNA) where: Base-Base interactions energy: -360.971 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.208 local terms energy: -142.408373 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 11.629 (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: 55 Temperature: 1.250000 Total energy: -502.906599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.906599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.887022 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.224 local terms energy: -133.318374 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 2.980 (S_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: 55 Temperature: 1.300000 Total energy: -460.121241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.124705 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.719 local terms energy: -115.127306 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -444.451750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396614 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -130.019 Base-Backbone interact. energy: 0.287 local terms energy: -130.149377 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 16.945 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -615.308250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.308250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467856 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.002 local terms energy: -163.545258 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -592.721200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122575 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -159.218519 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -595.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357970 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.029 local terms energy: -153.241391 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -551.752070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307887 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -155.830 Base-Backbone interact. energy: 2.318 local terms energy: -138.181583 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -544.422311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.422311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882071 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -150.677 Base-Backbone interact. energy: 0.208 local terms energy: -143.253284 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -496.741624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.870849 (E_RNA) where: Base-Base interactions energy: -365.042 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.266 local terms energy: -140.843818 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -520.596209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.596209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.901997 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -143.898 Base-Backbone interact. energy: 0.729 local terms energy: -129.633032 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -39.321 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -482.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546988 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.211 local terms energy: -125.420326 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -494.702226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.702226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663075 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.761 local terms energy: -129.231705 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 13.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -465.801311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.518005 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -127.144 Base-Backbone interact. energy: 0.611 local terms energy: -118.225357 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -613.295430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464651 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.000 local terms energy: -169.755439 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.099 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -599.799035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963528 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.328546 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -600.550224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777469 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.019 local terms energy: -168.091668 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.097 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -559.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279207 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -153.618 Base-Backbone interact. energy: -1.057 local terms energy: -155.931370 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -549.652201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830647 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -148.157 Base-Backbone interact. energy: 0.973 local terms energy: -144.183630 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.179053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.179053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641878 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -134.649 Base-Backbone interact. energy: 1.037 local terms energy: -133.674333 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -34.674 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: 57 Temperature: 1.200000 Total energy: -487.949130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822323 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.148 local terms energy: -139.604739 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.268909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893360 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -138.751 Base-Backbone interact. energy: -1.572 local terms energy: -139.761243 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -470.219163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.666011 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -138.798 Base-Backbone interact. energy: -1.069 local terms energy: -132.131948 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 11.447 (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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -439.654269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503199 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.422 local terms energy: -132.417581 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 3.849 (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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -620.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.936658 (E_RNA) where: Base-Base interactions energy: -453.736 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.290 local terms energy: -166.910493 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -597.104110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716490 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -159.980033 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -596.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958776 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -157.060297 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -549.287053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370770 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -151.735 Base-Backbone interact. energy: 0.940 local terms energy: -142.511864 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -515.395556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572643 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.355 local terms energy: -139.972325 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -542.721753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211693 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.811 local terms energy: -135.634116 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -513.177890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.177890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087212 (E_RNA) where: Base-Base interactions energy: -389.157 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.287 local terms energy: -138.643343 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -495.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439300 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.158 local terms energy: -127.111657 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -37.976 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -472.113403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.288010 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.346 local terms energy: -138.046707 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -455.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.014674 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.242 local terms energy: -122.314549 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.933940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963132 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.828819 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.579 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -611.246109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619104 (E_RNA) where: Base-Base interactions energy: -433.835 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.239 local terms energy: -177.896175 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.768785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912699 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.008 local terms energy: -156.140975 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.222 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: 59 Temperature: 1.050000 Total energy: -549.078910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349616 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -146.424 Base-Backbone interact. energy: 2.452 local terms energy: -150.629889 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.773230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745719 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -137.994 Base-Backbone interact. energy: 1.094 local terms energy: -138.366117 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -546.124600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446577 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -149.053 Base-Backbone interact. energy: 2.396 local terms energy: -145.992918 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -506.775516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097345 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.498 local terms energy: -130.390381 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -464.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.507163 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.563 local terms energy: -130.196023 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.796 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -496.037174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.552690 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.193 local terms energy: -124.511294 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -465.411149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755997 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -137.049 Base-Backbone interact. energy: 1.672 local terms energy: -117.166611 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 2.345 (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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.752940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921694 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.004 local terms energy: -165.755281 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -593.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920265 (E_RNA) where: Base-Base interactions energy: -447.013 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.042 local terms energy: -146.864881 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -600.390298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527676 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.167 local terms energy: -162.376829 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -545.920142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097393 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -148.591 Base-Backbone interact. energy: 0.283 local terms energy: -148.963955 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -543.852731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792710 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -148.790 Base-Backbone interact. energy: -1.525 local terms energy: -140.757963 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -510.137128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.137128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.516946 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -140.183 Base-Backbone interact. energy: -1.165 local terms energy: -132.542280 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 2.380 (S_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: 60 Temperature: 1.200000 Total energy: -497.583568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518842 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.005 local terms energy: -148.071218 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 17.935 (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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -467.371276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311515 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.695 local terms energy: -113.229322 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -38.374 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -466.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.104513 (E_RNA) where: Base-Base interactions energy: -339.784 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.123 local terms energy: -131.197670 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -496.179222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488058 (E_RNA) where: Base-Base interactions energy: -371.449 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.054 local terms energy: -124.984726 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.493603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.693828 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.281 local terms energy: -169.745345 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -51.683 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: 61 Temperature: 0.950000 Total energy: -600.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064704 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.003 local terms energy: -163.494720 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -593.600877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964465 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.439029 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -530.839697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.839697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253008 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -143.609 Base-Backbone interact. energy: 1.409 local terms energy: -138.614550 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -41.243 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148127 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -154.943 Base-Backbone interact. energy: 0.230 local terms energy: -134.424984 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -517.678337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.678337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168988 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.004 local terms energy: -147.153675 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 19.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -517.066344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292264 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.138 local terms energy: -127.652333 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -484.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143524 (E_RNA) where: Base-Base interactions energy: -347.362 where: short stacking energy: -128.626 Base-Backbone interact. energy: 1.612 local terms energy: -144.393241 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -450.006772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.006772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109791 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -124.445 Base-Backbone interact. energy: 0.287 local terms energy: -116.328341 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -466.604977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421018 (E_RNA) where: Base-Base interactions energy: -367.205 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.500 local terms energy: -104.716077 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -603.543792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770626 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.004 local terms energy: -166.931624 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -599.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081165 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.123 local terms energy: -162.967530 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -604.364166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430212 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.002 local terms energy: -161.780281 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -544.239675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094177 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -148.084 Base-Backbone interact. energy: -1.063 local terms energy: -149.271742 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -536.181558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767707 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.078 local terms energy: -148.562860 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -515.377964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849013 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.007 local terms energy: -140.366689 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 13.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.840782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622354 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.323 local terms energy: -134.791683 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.782 (S_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: 62 Temperature: 1.250000 Total energy: -489.365613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051003 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.130 local terms energy: -125.427154 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -479.225285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.970454 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.082 local terms energy: -125.879925 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -442.492907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.492907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.259565 (E_RNA) where: Base-Base interactions energy: -323.523 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.527 local terms energy: -122.263323 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 2.767 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416117 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.001 local terms energy: -163.837282 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.745174 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.007 local terms energy: -162.568633 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -594.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944532 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.004 local terms energy: -163.351063 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.338 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -541.382435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635871 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.356 local terms energy: -144.905571 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -530.425790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813035 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.281 local terms energy: -125.903938 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -514.297868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.297868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.897181 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -156.612 Base-Backbone interact. energy: 0.223 local terms energy: -135.694217 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 16.599 (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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -500.387069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.387069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.916489 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -140.620 Base-Backbone interact. energy: -1.064 local terms energy: -124.472339 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -467.209444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402195 (E_RNA) where: Base-Base interactions energy: -344.611 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.340 local terms energy: -125.451168 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 3.193 (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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -494.037963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.037963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.449169 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.023 local terms energy: -136.260446 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 7.411 (S_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: 63 Temperature: 1.350000 Total energy: -442.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.940242 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -118.313 Base-Backbone interact. energy: 0.331 local terms energy: -117.920433 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 5.068 (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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -615.085389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203711 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.001 local terms energy: -164.859553 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.740 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: 64 Temperature: 0.950000 Total energy: -595.500953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723799 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.225 local terms energy: -160.920989 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -600.814387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913222 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.001 local terms energy: -153.459017 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -533.237502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139789 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -146.033 Base-Backbone interact. energy: 2.085 local terms energy: -148.913936 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -41.849 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -528.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.339685 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -142.127 Base-Backbone interact. energy: 0.920 local terms energy: -138.686025 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -515.236843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.939144 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.040 local terms energy: -144.121539 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -498.160610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.160610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396201 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -132.316 Base-Backbone interact. energy: 0.657 local terms energy: -132.864270 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -477.525690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.525690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663180 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -130.627 Base-Backbone interact. energy: 0.070 local terms energy: -136.199400 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -475.967725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.541718 (E_RNA) where: Base-Base interactions energy: -354.743 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.388 local terms energy: -125.411032 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -468.692682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921854 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.010 local terms energy: -119.649540 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -604.975183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025569 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.003 local terms energy: -161.114979 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.458328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553994 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.412 local terms energy: -157.931425 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812381 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.126 local terms energy: -167.078324 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -545.779258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022261 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -151.218 Base-Backbone interact. energy: 0.648 local terms energy: -144.770295 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.677 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -535.525426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516806 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -147.771 Base-Backbone interact. energy: 2.235 local terms energy: -154.712874 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -536.231855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764579 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -142.999 Base-Backbone interact. energy: 1.729 local terms energy: -152.696308 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -493.856284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.856284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753133 (E_RNA) where: Base-Base interactions energy: -370.528 where: short stacking energy: -143.959 Base-Backbone interact. energy: 1.522 local terms energy: -141.747369 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 16.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -487.406749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520221 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -140.916 Base-Backbone interact. energy: -1.008 local terms energy: -126.150848 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -468.454846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.194133 (E_RNA) where: Base-Base interactions energy: -346.799 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.010 local terms energy: -125.385007 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.739 (S_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: 65 Temperature: 1.350000 Total energy: -459.817253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.563657 (E_RNA) where: Base-Base interactions energy: -338.710 where: short stacking energy: -139.811 Base-Backbone interact. energy: 1.231 local terms energy: -135.537280 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797780 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.002 local terms energy: -164.574687 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.963037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153445 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.041 local terms energy: -158.189092 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980473 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.005 local terms energy: -161.008187 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -550.046379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692864 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -153.122 Base-Backbone interact. energy: 0.963 local terms energy: -146.824240 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -40.740 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -523.693280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.693280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049334 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -144.682 Base-Backbone interact. energy: 1.195 local terms energy: -125.655353 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -506.724124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403489 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -141.780 Base-Backbone interact. energy: 2.224 local terms energy: -136.808313 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 2.679 (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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -477.343501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.343501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.791350 (E_RNA) where: Base-Base interactions energy: -345.712 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.835 local terms energy: -134.244403 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -485.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954156 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.105 local terms energy: -131.276446 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 13.803 (S_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: 66 Temperature: 1.300000 Total energy: -471.510628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.510628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827573 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.477 local terms energy: -131.710842 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -453.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.049126 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -125.391 Base-Backbone interact. energy: 0.167 local terms energy: -126.868931 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.380970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499791 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.002 local terms energy: -166.805012 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.321 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.931118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157731 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.003 local terms energy: -159.357911 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -586.858196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179759 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -161.137558 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.881034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309818 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -158.454 Base-Backbone interact. energy: 5.512 local terms energy: -139.879280 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -540.217899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679790 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -152.523 Base-Backbone interact. energy: 0.674 local terms energy: -136.733354 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -503.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237314 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.377 local terms energy: -132.222989 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -524.110628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.110628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883109 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -143.965 Base-Backbone interact. energy: 3.070 local terms energy: -145.910357 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.227345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.227345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782402 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.139 local terms energy: -129.869648 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 13.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -476.976422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.976422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152493 (E_RNA) where: Base-Base interactions energy: -341.917 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.441 local terms energy: -142.381622 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -469.017563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122184 (E_RNA) where: Base-Base interactions energy: -345.985 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.014 local terms energy: -125.123650 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -605.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290252 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.005 local terms energy: -163.896777 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.725 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: 68 Temperature: 0.950000 Total energy: -607.310036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528782 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.001 local terms energy: -167.226125 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -593.874652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058720 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.292 local terms energy: -161.979760 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -547.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583141 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.363 local terms energy: -143.333673 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -40.601 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923287 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -157.132 Base-Backbone interact. energy: -1.034 local terms energy: -143.593666 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.705 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -507.794051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.794051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867682 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -139.308 Base-Backbone interact. energy: 1.782 local terms energy: -133.682419 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 2.074 (S_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: 68 Temperature: 1.200000 Total energy: -526.765383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.216682 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -150.517 Base-Backbone interact. energy: 5.537 local terms energy: -133.913508 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -487.685400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.730154 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.031 local terms energy: -110.866892 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 13.045 (S_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: 68 Temperature: 1.300000 Total energy: -486.177019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758669 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.257 local terms energy: -125.131204 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -459.754649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.243326 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.395 local terms energy: -114.396375 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.420808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096150 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.006 local terms energy: -169.840373 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -613.733693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.733693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794870 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.007 local terms energy: -170.314612 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.716 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -596.811221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967645 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.293326 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -538.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436112 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.239 local terms energy: -139.101312 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -534.814425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.814425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553379 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.458 local terms energy: -142.651006 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -524.274751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.274751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108948 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -145.048 Base-Backbone interact. energy: 1.003 local terms energy: -142.772271 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -41.334 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928675 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.408 local terms energy: -130.041610 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -488.118069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277930 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.001 local terms energy: -128.724320 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 14.160 (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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.495963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.495963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.977498 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.004 local terms energy: -113.068372 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -475.500037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.243273 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.015 local terms energy: -125.568531 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -39.040 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.790498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973460 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.004 local terms energy: -161.666807 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -602.932614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358165 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.824297 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -546.344632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637799 (E_RNA) where: Base-Base interactions energy: -404.719 where: short stacking energy: -147.461 Base-Backbone interact. energy: 3.133 local terms energy: -145.052518 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -39.078 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: 70 Temperature: 1.050000 Total energy: -588.812582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010193 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.002 local terms energy: -154.299175 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.877810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336851 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -141.513 Base-Backbone interact. energy: 2.008 local terms energy: -150.097183 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -538.361061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.142540 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -152.601 Base-Backbone interact. energy: 1.486 local terms energy: -142.349837 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -495.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409373 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.043 local terms energy: -129.765395 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -505.275266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.275266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305212 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.346 local terms energy: -132.958194 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.122 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -459.166582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.166582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966051 (E_RNA) where: Base-Base interactions energy: -343.813 where: short stacking energy: -129.397 Base-Backbone interact. energy: -1.113 local terms energy: -122.592583 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -478.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.675684 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -128.557 Base-Backbone interact. energy: -0.324 local terms energy: -133.241111 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -601.689797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250334 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.010 local terms energy: -161.176420 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.214 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.351396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390700 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.001 local terms energy: -165.785825 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -563.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346336 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.564 local terms energy: -153.717284 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -41.064 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -593.170208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396801 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.334 local terms energy: -160.417391 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.175082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783485 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.675 local terms energy: -131.747289 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.721 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -544.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635699 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -153.916 Base-Backbone interact. energy: 3.893 local terms energy: -144.760512 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.230 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: 71 Temperature: 1.200000 Total energy: -493.706222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.706222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673153 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.122 local terms energy: -139.234668 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -516.916144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.916144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.926080 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.470 local terms energy: -138.795115 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -468.942519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988974 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.066 local terms energy: -128.565187 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 4.046 (S_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: 71 Temperature: 1.350000 Total energy: -488.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245202 (E_RNA) where: Base-Base interactions energy: -358.872 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.061 local terms energy: -133.312090 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.507064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.600860 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.877928 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -610.161799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205796 (E_RNA) where: Base-Base interactions energy: -447.918 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.181721 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -598.913937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998992 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.048985 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -546.361142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808287 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.137 local terms energy: -139.829986 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -545.390100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028892 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.660 local terms energy: -141.063292 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.206 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -512.535245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445486 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -135.164 Base-Backbone interact. energy: 0.696 local terms energy: -142.770777 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 1.910 (S_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: 72 Temperature: 1.200000 Total energy: -518.063595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930577 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -148.828 Base-Backbone interact. energy: 0.829 local terms energy: -131.593568 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -475.472904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.443911 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.260 local terms energy: -124.758703 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 12.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -442.247529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.247529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446825 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.566 local terms energy: -117.233673 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -458.183444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.108844 (E_RNA) where: Base-Base interactions energy: -346.814 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.044 local terms energy: -116.250625 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.763950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983143 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.164 local terms energy: -170.381471 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -599.885465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336505 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.124 local terms energy: -164.378712 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -597.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933546 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.676665 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -547.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251325 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.049 local terms energy: -154.450455 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -539.424752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185318 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -156.224 Base-Backbone interact. energy: 0.709 local terms energy: -141.388414 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.708957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765415 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.421 local terms energy: -139.968350 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -504.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679277 (E_RNA) where: Base-Base interactions energy: -369.192 where: short stacking energy: -135.325 Base-Backbone interact. energy: -1.065 local terms energy: -138.422536 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 3.890 (S_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: 73 Temperature: 1.250000 Total energy: -444.576335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.576335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201469 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.006 local terms energy: -127.062397 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -477.993277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.073995 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -145.682 Base-Backbone interact. energy: 0.693 local terms energy: -117.418587 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 16.081 (S_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: 73 Temperature: 1.350000 Total energy: -449.235465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.235465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158551 (E_RNA) where: Base-Base interactions energy: -348.064 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.700 local terms energy: -105.394649 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 4.923 (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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699367 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.666854 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.657 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: 74 Temperature: 0.950000 Total energy: -602.252093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535830 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -166.423921 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363657 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.477 local terms energy: -153.399864 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -550.692198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426607 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.196 local terms energy: -149.878062 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -42.920 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -556.849687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095121 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.429 local terms energy: -143.496459 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -544.818956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.586961 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -154.156 Base-Backbone interact. energy: 3.301 local terms energy: -149.396634 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.643 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -467.276463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.106369 (E_RNA) where: Base-Base interactions energy: -356.138 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.286 local terms energy: -119.682342 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -482.074595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.074595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.194106 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -127.333 Base-Backbone interact. energy: 0.613 local terms energy: -132.575166 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -446.788295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.788295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240778 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.197 local terms energy: -125.905936 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -454.612281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.806707 (E_RNA) where: Base-Base interactions energy: -342.559 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.214 local terms energy: -127.033360 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.383793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601540 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.009 local terms energy: -167.032017 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.672 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -602.869778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099408 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.000 local terms energy: -165.082200 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -590.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748200 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -166.175 Base-Backbone interact. energy: 0.053 local terms energy: -155.502301 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -556.251139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500628 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.304 local terms energy: -141.015611 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.065526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369271 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.289 local terms energy: -142.706844 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.844 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: 75 Temperature: 1.150000 Total energy: -543.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177410 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.374 local terms energy: -157.876633 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -474.767281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.767281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350503 (E_RNA) where: Base-Base interactions energy: -361.761 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.028 local terms energy: -116.562181 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -487.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611619 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.702 local terms energy: -127.983496 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.100 (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: 75 Temperature: 1.300000 Total energy: -452.623108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.623108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.461162 (E_RNA) where: Base-Base interactions energy: -333.323 where: short stacking energy: -124.916 Base-Backbone interact. energy: 1.765 local terms energy: -126.903010 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. 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: -461.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048249 (E_RNA) where: Base-Base interactions energy: -353.797 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.247 local terms energy: -125.005080 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 18.025 (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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -608.593905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789200 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.014 local terms energy: -164.184561 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -599.296074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493542 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.211 local terms energy: -165.465720 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -594.289268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394172 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.006 local terms energy: -159.281437 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -560.231134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506634 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.279 local terms energy: -139.309369 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -547.326160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547154 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.130 local terms energy: -137.594160 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -42.497 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -539.307702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.307702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493084 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -151.183 Base-Backbone interact. energy: 2.469 local terms energy: -144.586350 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -515.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547857 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.246 local terms energy: -138.601750 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -444.221490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.949770 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.337 local terms energy: -126.153993 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -478.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.021148 (E_RNA) where: Base-Base interactions energy: -354.660 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.011 local terms energy: -138.349475 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -439.085985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.085985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993866 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.526 local terms energy: -119.018631 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -605.597133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845829 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.139727 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -612.162898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508455 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.042 local terms energy: -171.135623 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -597.460590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679336 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.018 local terms energy: -164.627499 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -558.510051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666512 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.285 local terms energy: -138.754999 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.718514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889412 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -154.070 Base-Backbone interact. energy: 1.641 local terms energy: -148.683108 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -41.468 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -522.767823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343097 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -139.701 Base-Backbone interact. energy: 0.251 local terms energy: -122.584474 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -526.081436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.081436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913632 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.448 local terms energy: -141.306955 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -471.210367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.210367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.375887 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.544 local terms energy: -117.627238 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -436.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361139 (E_RNA) where: Base-Base interactions energy: -323.983 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.231 local terms energy: -120.147045 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -455.018179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.018179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.181484 (E_RNA) where: Base-Base interactions energy: -335.775 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.549 local terms energy: -126.243241 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -613.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.365708 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.158 local terms energy: -168.520459 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.892 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -606.931538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082215 (E_RNA) where: Base-Base interactions energy: -453.322 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.003 local terms energy: -153.757080 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.024102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726522 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.256 local terms energy: -157.280858 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -586.272771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628658 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.002 local terms energy: -155.352878 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -547.571480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977215 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.293 local terms energy: -145.397907 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306063 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -151.781 Base-Backbone interact. energy: 0.229 local terms energy: -129.001255 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 2.410 (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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -524.941847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.399308 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -141.954 Base-Backbone interact. energy: -1.069 local terms energy: -126.191301 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -473.653222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.229502 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.190 local terms energy: -125.329131 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 13.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -459.523659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.523659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933872 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.484 local terms energy: -137.244310 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -417.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590865 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.916 local terms energy: -121.847743 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.118325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.118325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.294790 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.068 local terms energy: -167.021507 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -578.343031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664553 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.246 local terms energy: -157.600894 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.805143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877769 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.274911 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -594.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361009 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.004 local terms energy: -167.343006 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.957460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613839 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -150.529 Base-Backbone interact. energy: -2.283 local terms energy: -144.668333 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -39.559 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -530.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092371 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -132.834 Base-Backbone interact. energy: 2.591 local terms energy: -142.716988 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -515.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461851 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.003 local terms energy: -138.930828 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -471.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296506 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.207 local terms energy: -128.740435 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 16.229 (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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -456.823550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.823550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.723146 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.804 local terms energy: -122.749708 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -420.184493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849894 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.760 local terms energy: -118.355253 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.165220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823724 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.003 local terms energy: -171.697566 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -590.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204769 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.669993 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -595.112249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270389 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.593 local terms energy: -161.263672 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -53.152 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -599.928278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256303 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.001 local terms energy: -161.695819 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -551.472817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652349 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.146 local terms energy: -147.489068 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -525.606210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613935 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -145.247 Base-Backbone interact. energy: 0.847 local terms energy: -139.109973 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -521.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211701 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -144.969 Base-Backbone interact. energy: 0.959 local terms energy: -133.170829 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -477.684458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.684458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.971865 (E_RNA) where: Base-Base interactions energy: -355.960 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.070 local terms energy: -134.941958 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 13.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -474.638122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468686 (E_RNA) where: Base-Base interactions energy: -343.677 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.837 local terms energy: -131.954534 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.500429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.500429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.146318 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.012 local terms energy: -123.409479 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -33.469 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -586.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779375 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.607 local terms energy: -143.809111 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820154 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.238 local terms energy: -161.141581 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -587.600179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936037 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.123 local terms energy: -148.595968 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435926 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.041 local terms energy: -164.398733 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -541.728531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316696 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -147.239 Base-Backbone interact. energy: -1.622 local terms energy: -145.543658 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.634 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.605541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224497 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -148.381 Base-Backbone interact. energy: 0.794 local terms energy: -136.899724 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -513.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057566 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.058 local terms energy: -135.383967 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -479.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477881 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.028 local terms energy: -126.300836 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 17.755 (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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -485.495054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116516 (E_RNA) where: Base-Base interactions energy: -370.554 where: short stacking energy: -132.210 Base-Backbone interact. energy: 5.910 local terms energy: -123.473133 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -461.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.728106 (E_RNA) where: Base-Base interactions energy: -343.182 where: short stacking energy: -132.760 Base-Backbone interact. energy: 3.274 local terms energy: -124.820225 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.767 (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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.507913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629215 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.003 local terms energy: -160.781666 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -580.612381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677393 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.379 local terms energy: -158.507492 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.170705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337269 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.227 local terms energy: -154.212397 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -586.648894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098569 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.000 local terms energy: -151.592798 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -540.036930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.515823 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -146.157 Base-Backbone interact. energy: 0.712 local terms energy: -151.528178 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -42.977 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: 82 Temperature: 1.150000 Total energy: -537.593024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167786 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -147.019 Base-Backbone interact. energy: -1.082 local terms energy: -137.264747 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -497.528494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.528494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408091 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.331 local terms energy: -117.844690 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -36.101 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -472.690921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.750288 (E_RNA) where: Base-Base interactions energy: -350.953 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.815 local terms energy: -136.981913 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 16.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -467.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.623513 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -130.722 Base-Backbone interact. energy: 1.885 local terms energy: -120.881826 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -475.160643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406773 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -132.493 Base-Backbone interact. energy: 0.299 local terms energy: -137.063354 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 6.246 (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: 83 Temperature: 0.900000 Total energy: -607.802183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979835 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.037 local terms energy: -160.976154 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -600.869024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017951 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.167 local terms energy: -156.073641 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -575.476483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021164 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.363 local terms energy: -153.150144 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -43.851 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -586.651663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068993 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -164.715 Base-Backbone interact. energy: 1.284 local terms energy: -157.749760 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.951 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -548.867068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121238 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.431 local terms energy: -147.689885 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.771302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.771302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.117003 (E_RNA) where: Base-Base interactions energy: -383.439 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.333 local terms energy: -138.344419 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -507.177068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.734125 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -137.710 Base-Backbone interact. energy: 2.536 local terms energy: -135.347563 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.557 (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: 83 Temperature: 1.250000 Total energy: -493.857219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030751 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.690 local terms energy: -131.759760 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -463.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199628 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.299 local terms energy: -146.202318 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 15.991 (S_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: 83 Temperature: 1.350000 Total energy: -456.164464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202556 (E_RNA) where: Base-Base interactions energy: -346.656 where: short stacking energy: -128.234 Base-Backbone interact. energy: 1.524 local terms energy: -115.071343 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 4.038 (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: 84 Temperature: 0.900000 Total energy: -607.969033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058798 (E_RNA) where: Base-Base interactions energy: -455.075 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.003 local terms energy: -152.980898 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -52.492 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -603.829822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435870 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.100 local terms energy: -170.912963 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -597.811520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.044623 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.209 local terms energy: -158.407958 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -581.440796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578637 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.291 local terms energy: -154.054944 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.906 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -545.647931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014107 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -150.503 Base-Backbone interact. energy: 1.300 local terms energy: -141.667664 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -41.525 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -511.037212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.298986 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -143.241 Base-Backbone interact. energy: -2.215 local terms energy: -133.289639 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 2.262 (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: 84 Temperature: 1.200000 Total energy: -521.557158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360363 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -139.784 Base-Backbone interact. energy: -1.308 local terms energy: -134.304403 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -39.283 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -488.974166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.807377 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -130.884 Base-Backbone interact. energy: 0.568 local terms energy: -129.127828 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.362 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -472.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.964875 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -124.702 Base-Backbone interact. energy: 0.970 local terms energy: -119.968013 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -458.594791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.594791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668688 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -125.763 Base-Backbone interact. energy: 1.248 local terms energy: -134.783544 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -604.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.320478 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.045 local terms energy: -157.906370 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.246 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.880196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926895 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.002 local terms energy: -164.557765 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.878 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -592.745357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871685 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.002 local terms energy: -158.940264 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -574.691343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827294 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.507 local terms energy: -147.875923 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -544.282233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562317 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.224 local terms energy: -132.145567 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -38.543 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -525.970360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.524844 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -144.097 Base-Backbone interact. energy: 0.992 local terms energy: -136.525927 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -526.293923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.293923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617371 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.502 local terms energy: -137.749875 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -39.915 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.118780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.334611 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.368 local terms energy: -124.898281 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 2.216 (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: 85 Temperature: 1.300000 Total energy: -484.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.905413 (E_RNA) where: Base-Base interactions energy: -358.319 where: short stacking energy: -142.235 Base-Backbone interact. energy: 5.205 local terms energy: -135.791704 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -440.422653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.422653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.511702 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -136.329 Base-Backbone interact. energy: -1.000 local terms energy: -122.056250 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 17.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -615.347742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.512508 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.004 local terms energy: -170.283645 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -598.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176065 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.004 local terms energy: -164.079434 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.249 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: 86 Temperature: 1.000000 Total energy: -579.690604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970382 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.126 local terms energy: -157.689168 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -597.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533200 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.088 local terms energy: -158.632377 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -50.909 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -540.825482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102534 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -145.570 Base-Backbone interact. energy: 1.033 local terms energy: -147.702726 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.575 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: 86 Temperature: 1.150000 Total energy: -526.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.767766 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -145.117 Base-Backbone interact. energy: 0.682 local terms energy: -131.266210 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -517.870650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177921 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.883 local terms energy: -133.614147 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -511.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.216838 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -142.411 Base-Backbone interact. energy: -1.150 local terms energy: -137.291566 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.450 (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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -467.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877413 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -128.900 Base-Backbone interact. energy: 2.456 local terms energy: -120.016781 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -432.819996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.819996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069937 (E_RNA) where: Base-Base interactions energy: -339.955 where: short stacking energy: -122.336 Base-Backbone interact. energy: 2.688 local terms energy: -108.802997 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -613.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509860 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.218 local terms energy: -161.767892 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.539317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.792908 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.311002 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.271 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -575.272581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578989 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.271 local terms energy: -148.749585 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160256 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.001 local terms energy: -157.450182 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -538.571058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651733 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.616 local terms energy: -136.302639 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.698649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.419087 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.453 local terms energy: -127.476619 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.505 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -517.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729558 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.398 local terms energy: -135.554415 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -498.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.679978 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.119 local terms energy: -122.016109 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -501.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.655475 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.449 local terms energy: -129.887947 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -433.042270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.042270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.085084 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -114.259 Base-Backbone interact. energy: -1.078 local terms energy: -126.812703 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 15.043 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593306 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.001 local terms energy: -177.325470 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -600.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865397 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.002 local terms energy: -161.546925 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -600.393183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762396 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -167.052 Base-Backbone interact. energy: 1.391 local terms energy: -170.683955 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -52.636 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.456794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189354 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.348 local terms energy: -154.656567 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -45.493 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -540.488785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.488785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098951 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.633 local terms energy: -133.582368 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -535.674432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247575 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -145.182 Base-Backbone interact. energy: 0.070 local terms energy: -146.861289 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -41.700 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -513.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758873 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -136.488 Base-Backbone interact. energy: -0.935 local terms energy: -142.640240 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -489.666493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.666493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658208 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.308 local terms energy: -124.347676 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -499.066140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.066140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215191 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.329 local terms energy: -135.330698 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -440.332747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.697034 (E_RNA) where: Base-Base interactions energy: -334.094 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.059 local terms energy: -120.543788 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 14.364 (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: 89 Temperature: 0.900000 Total energy: -603.749530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917364 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.002 local terms energy: -161.850229 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.138 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: 89 Temperature: 0.950000 Total energy: -599.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565979 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -169.006396 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -595.534382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768667 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.049 local terms energy: -156.695491 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -570.844512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013011 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.174 local terms energy: -150.064985 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -537.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.857045 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -149.521 Base-Backbone interact. energy: 2.531 local terms energy: -145.201740 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -508.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.179380 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.973 local terms energy: -124.401034 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -505.587796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.587796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815057 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.316 local terms energy: -116.903674 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -496.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.448853 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.552 local terms energy: -132.380933 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -504.645753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341313 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.912 local terms energy: -127.254508 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -444.969898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.969898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.986326 (E_RNA) where: Base-Base interactions energy: -344.523 where: short stacking energy: -124.088 Base-Backbone interact. energy: 1.574 local terms energy: -114.037638 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.766987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888582 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.122 local terms energy: -164.335135 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.057 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.327623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399058 (E_RNA) where: Base-Base interactions energy: -448.436 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.002 local terms energy: -152.960412 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -592.090055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568729 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.011 local terms energy: -163.798547 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -571.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513123 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.623 local terms energy: -154.545511 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -46.408 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -539.777106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607557 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.883 local terms energy: -141.794141 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -40.293 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -509.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331877 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.182 local terms energy: -147.540963 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -503.406835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270492 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.307 local terms energy: -133.319194 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 3.864 (S_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: 90 Temperature: 1.250000 Total energy: -495.200675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004843 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -141.336 Base-Backbone interact. energy: 1.336 local terms energy: -124.262584 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -498.843479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.563122 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -131.830 Base-Backbone interact. energy: -1.406 local terms energy: -129.010217 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.906113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.906113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714750 (E_RNA) where: Base-Base interactions energy: -331.019 where: short stacking energy: -120.386 Base-Backbone interact. energy: 1.989 local terms energy: -125.684816 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 12.809 (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: 91 Temperature: 0.900000 Total energy: -609.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453402 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.337307 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.358 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -607.987326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.179281 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.004 local terms energy: -155.455852 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100698 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.000 local terms energy: -161.148394 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -576.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980759 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.023 local terms energy: -152.658390 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -47.479 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -547.849691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109893 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.503 local terms energy: -148.037154 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -519.023154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.023154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921058 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.847 local terms energy: -140.672020 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -487.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.316259 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.940 local terms energy: -128.099118 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -504.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.321788 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.039 local terms energy: -133.414635 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -497.163981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533519 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.075 local terms energy: -131.921937 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -447.328920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.174337 (E_RNA) where: Base-Base interactions energy: -338.256 where: short stacking energy: -128.906 Base-Backbone interact. energy: 2.302 local terms energy: -128.220161 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 16.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368060 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.003 local terms energy: -167.635332 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -48.759 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -597.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974671 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -170.730 Base-Backbone interact. energy: 0.566 local terms energy: -162.096976 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -586.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430592 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.317 local terms energy: -158.026322 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -592.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637877 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.269306 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -527.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768870 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.390 local terms energy: -145.203169 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.752444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.531044 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -147.745 Base-Backbone interact. energy: 3.723 local terms energy: -132.419902 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -40.637 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -507.171584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245649 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.490 local terms energy: -142.334353 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -499.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812626 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.929 local terms energy: -131.476742 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -488.144779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429768 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -136.845 Base-Backbone interact. energy: 3.506 local terms energy: -121.476432 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -461.559184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611206 (E_RNA) where: Base-Base interactions energy: -346.473 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.761 local terms energy: -130.899068 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 15.052 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.844668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243915 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.217 local terms energy: -164.999576 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.069 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965084 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -171.793 Base-Backbone interact. energy: 0.507 local terms energy: -159.338763 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.075548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426456 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.008 local terms energy: -166.389245 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -593.156714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342098 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.233503 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.131468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.131468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458974 (E_RNA) where: Base-Base interactions energy: -388.102 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.348 local terms energy: -141.008329 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -520.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.351843 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -144.039 Base-Backbone interact. energy: 0.421 local terms energy: -139.229440 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.431288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.431288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.369332 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.306 local terms energy: -145.791515 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.938 (S_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: 93 Temperature: 1.250000 Total energy: -507.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.621254 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -136.722 Base-Backbone interact. energy: 0.653 local terms energy: -135.679702 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -35.836 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -493.939182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.659788 (E_RNA) where: Base-Base interactions energy: -360.800 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.454 local terms energy: -133.405487 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -461.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.054136 (E_RNA) where: Base-Base interactions energy: -343.272 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.300 local terms energy: -131.482894 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -615.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.252259 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.001 local terms energy: -171.847121 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -52.134 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -600.491632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623243 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.007 local terms energy: -159.856654 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.896 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: 94 Temperature: 1.000000 Total energy: -601.503080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927927 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.020 local terms energy: -167.270623 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.357155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559272 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.295 local terms energy: -146.984853 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -519.620288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388356 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -144.216 Base-Backbone interact. energy: 1.071 local terms energy: -146.598864 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.347771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.347771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.996167 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -141.416 Base-Backbone interact. energy: 0.793 local terms energy: -133.285076 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.227 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -514.864666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238746 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.643 local terms energy: -139.176575 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 4.374 (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: 94 Temperature: 1.250000 Total energy: -516.484610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371351 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -143.935 Base-Backbone interact. energy: 3.821 local terms energy: -134.853777 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -508.112210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.112210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.033592 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -130.086 Base-Backbone interact. energy: 1.301 local terms energy: -127.993344 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -464.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.608729 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -136.272 Base-Backbone interact. energy: 4.567 local terms energy: -125.231515 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.690137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059361 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.017 local terms energy: -167.180254 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.813 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -610.590464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882124 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.004 local terms energy: -169.687068 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -595.127206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349520 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.239 local terms energy: -150.799467 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -584.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651326 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.001 local terms energy: -154.985627 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.680 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -522.596342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.596342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168594 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -141.131 Base-Backbone interact. energy: 1.671 local terms energy: -139.868493 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -37.882 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -533.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539230 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.675 local terms energy: -136.505846 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -38.556 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: 95 Temperature: 1.200000 Total energy: -510.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.560363 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -135.533 Base-Backbone interact. energy: 0.126 local terms energy: -132.357939 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -38.015 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.000838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.783726 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -137.048 Base-Backbone interact. energy: 0.017 local terms energy: -131.833251 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -518.370201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854211 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.366 local terms energy: -139.977751 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -458.978150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.978150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515571 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.713 local terms energy: -114.122678 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.774575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889801 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.001 local terms energy: -168.929070 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.323 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: 96 Temperature: 0.950000 Total energy: -601.190455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248329 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.004 local terms energy: -159.511928 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.983642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.983642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282218 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.042 local terms energy: -162.414080 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -585.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470442 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.003 local terms energy: -154.419365 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -545.629176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769767 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.379 local terms energy: -151.410053 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -514.566428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.849478 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.613 local terms energy: -135.875993 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -519.541757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.933271 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.506 local terms energy: -131.833910 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -499.921144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053053 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -137.505 Base-Backbone interact. energy: 0.258 local terms energy: -129.226014 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -495.579373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063821 (E_RNA) where: Base-Base interactions energy: -354.886 where: short stacking energy: -133.196 Base-Backbone interact. energy: 0.005 local terms energy: -142.182710 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -459.817078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543051 (E_RNA) where: Base-Base interactions energy: -341.287 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.110 local terms energy: -136.145880 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.134444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.453546 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.001 local terms energy: -165.654418 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.143 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -603.108802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.187315 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.162 local terms energy: -163.144180 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.857 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -599.167225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254977 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.280 local terms energy: -165.114956 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.907 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -573.638510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929527 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.203 local terms energy: -148.966318 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -523.823821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082663 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -143.288 Base-Backbone interact. energy: 3.005 local terms energy: -135.720534 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.443145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865787 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -147.114 Base-Backbone interact. energy: 3.505 local terms energy: -145.514401 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -40.243 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -511.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.613619 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -139.693 Base-Backbone interact. energy: -1.491 local terms energy: -142.808125 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.683486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.683486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127648 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.336 local terms energy: -115.307669 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.061 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -499.881687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.881687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648482 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.137 local terms energy: -138.119881 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -459.122635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.122635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.942983 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.941 local terms energy: -137.778737 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 16.820 (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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -616.462397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.462397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794475 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.008 local terms energy: -173.475917 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -608.592050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.592050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809149 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.000 local terms energy: -166.266612 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.561944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720474 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.010 local terms energy: -161.821337 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.667 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: 98 Temperature: 1.050000 Total energy: -588.580755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893347 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.524729 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.046 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -539.139023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367383 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -150.389 Base-Backbone interact. energy: 1.476 local terms energy: -138.486642 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -523.069679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586118 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.627 local terms energy: -128.371178 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.509 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -529.747165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637288 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -142.907 Base-Backbone interact. energy: 0.061 local terms energy: -143.999650 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -513.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729046 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -141.836 Base-Backbone interact. energy: 1.310 local terms energy: -148.070958 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -492.919294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.508033 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -131.602 Base-Backbone interact. energy: 0.842 local terms energy: -133.941681 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -460.003414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247216 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.116 local terms energy: -120.587156 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 14.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059176 (E_RNA) where: Base-Base interactions energy: -448.923 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.007 local terms energy: -163.129906 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -51.291 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.345568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644225 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.016 local terms energy: -161.365253 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.125 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: 99 Temperature: 1.000000 Total energy: -597.876491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084653 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -164.997170 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -590.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136569 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.289 local terms energy: -160.249551 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.109 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -536.988568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760770 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -149.753 Base-Backbone interact. energy: 1.413 local terms energy: -139.937715 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.170 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -524.113285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.113285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527148 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -139.023 Base-Backbone interact. energy: 1.043 local terms energy: -141.703735 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -519.505404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.505404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341041 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.504 local terms energy: -142.548835 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -517.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.886662 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -142.978 Base-Backbone interact. energy: 0.627 local terms energy: -124.692376 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -483.747625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.747625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354081 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -136.880 Base-Backbone interact. energy: 3.541 local terms energy: -110.662090 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -448.398854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.398854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.553784 (E_RNA) where: Base-Base interactions energy: -332.714 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.235 local terms energy: -133.075610 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 17.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.423838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505155 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.019 local terms energy: -164.494843 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.854 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154257 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -161.743804 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.623 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -601.116859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192267 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.005 local terms energy: -162.367130 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -589.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313565 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.044 local terms energy: -148.032003 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -535.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791157 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -147.888 Base-Backbone interact. energy: -1.426 local terms energy: -135.990423 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -42.831 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -540.376053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.760461 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -150.058 Base-Backbone interact. energy: 0.416 local terms energy: -142.638600 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -512.043075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781874 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -142.400 Base-Backbone interact. energy: 1.941 local terms energy: -127.642652 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.474 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -505.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.018870 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.257 local terms energy: -137.947526 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -501.337279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.979248 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -136.584 Base-Backbone interact. energy: -1.656 local terms energy: -124.545728 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -457.994786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.994786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573473 (E_RNA) where: Base-Base interactions energy: -356.172 where: short stacking energy: -137.654 Base-Backbone interact. energy: 2.011 local terms energy: -118.412436 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 14.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -604.536431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584632 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.015 local terms energy: -158.161162 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -603.747070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573137 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.000 local terms energy: -164.213406 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.060045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400850 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.014 local terms energy: -150.759802 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.979052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211704 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.001 local terms energy: -147.311974 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.181 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -547.196991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430610 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.577 local terms energy: -143.669023 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.311400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.311400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083886 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.381 local terms energy: -126.915099 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.799 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -501.521521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.315156 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -135.030 Base-Backbone interact. energy: -1.194 local terms energy: -134.497295 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -505.292232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561732 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -150.259 Base-Backbone interact. energy: 0.070 local terms energy: -107.847823 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -485.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848944 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.465 local terms energy: -116.344248 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -428.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187620 (E_RNA) where: Base-Base interactions energy: -332.816 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.151 local terms energy: -107.220678 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 11.609 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -613.594830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800650 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.000 local terms energy: -164.982313 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -606.295486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302342 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.002 local terms energy: -165.115164 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.963 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -591.847062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243221 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.005 local terms energy: -162.166961 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.419 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -597.231207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390253 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.003 local terms energy: -154.553276 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -551.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959308 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -156.984 Base-Backbone interact. energy: 3.105 local terms energy: -147.403132 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -529.939424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.939424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.398685 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.373 local terms energy: -135.724606 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.334 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -513.027204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511870 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.407 local terms energy: -131.556116 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -498.770746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.770746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.640690 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -140.094 Base-Backbone interact. energy: 2.187 local terms energy: -125.261875 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -496.995326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378169 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -140.230 Base-Backbone interact. energy: 7.055 local terms energy: -128.308274 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -450.916533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956304 (E_RNA) where: Base-Base interactions energy: -334.470 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.689 local terms energy: -124.797869 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.598886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.871616 (E_RNA) where: Base-Base interactions energy: -450.702 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.576 local terms energy: -161.593392 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -607.287478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560479 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.326530 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.828 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -591.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294300 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -162.958 Base-Backbone interact. energy: 0.588 local terms energy: -167.640865 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -52.527 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -582.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980237 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.147106 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -544.904724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532456 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -147.685 Base-Backbone interact. energy: 2.107 local terms energy: -153.634454 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.551 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -530.734958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.605469 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -151.201 Base-Backbone interact. energy: 1.893 local terms energy: -133.154486 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.000728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.000728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503316 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -138.105 Base-Backbone interact. energy: -1.210 local terms energy: -146.896499 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -497.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155054 (E_RNA) where: Base-Base interactions energy: -370.098 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.557 local terms energy: -128.500760 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.139 (S_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: 103 Temperature: 1.300000 Total energy: -506.310453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568721 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -145.993 Base-Backbone interact. energy: 0.493 local terms energy: -123.652519 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.394 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -434.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494275 (E_RNA) where: Base-Base interactions energy: -317.131 where: short stacking energy: -120.860 Base-Backbone interact. energy: 2.182 local terms energy: -131.545290 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.747002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993485 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -173.044 Base-Backbone interact. energy: 0.319 local terms energy: -159.629008 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.523 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.330311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449278 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -165.828899 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -52.091 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -601.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937980 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -173.514129 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.723548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933782 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -146.382918 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -554.436916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158037 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -151.194 Base-Backbone interact. energy: 0.224 local terms energy: -144.206179 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -530.060270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.060270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327011 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -141.065 Base-Backbone interact. energy: 0.965 local terms energy: -150.935420 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -530.824406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293225 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -147.187 Base-Backbone interact. energy: 0.870 local terms energy: -144.916038 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -38.898 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -498.299601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246794 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.316 local terms energy: -137.882977 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -41.997 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -489.213878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621065 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -130.396 Base-Backbone interact. energy: 2.829 local terms energy: -132.450905 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -456.990312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.990312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.416912 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -137.176 Base-Backbone interact. energy: 0.882 local terms energy: -122.060787 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 11.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.435245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526516 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.412 local terms energy: -158.718594 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336083 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.042 local terms energy: -157.486362 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.583 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -607.026292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200067 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.003 local terms energy: -168.298856 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -580.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371915 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.052 local terms energy: -157.564783 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156998 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.480 local terms energy: -143.630610 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -523.320114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490021 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.670 local terms energy: -139.868762 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -533.613620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291446 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -148.223 Base-Backbone interact. energy: 1.032 local terms energy: -139.906479 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -525.906698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101523 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -143.676 Base-Backbone interact. energy: 1.879 local terms energy: -138.664054 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -502.287052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.013220 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -134.443 Base-Backbone interact. energy: 4.360 local terms energy: -131.039329 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -433.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808058 (E_RNA) where: Base-Base interactions energy: -319.739 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.360 local terms energy: -122.709135 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 9.772 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.630055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.811301 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.279 local terms energy: -161.473289 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.554 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.848018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066355 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.000 local terms energy: -153.215870 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.711933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881666 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.954380 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115460 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.217 local terms energy: -156.408771 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -539.552081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.552081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022816 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.700 local terms energy: -142.151364 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -39.571 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: 106 Temperature: 1.150000 Total energy: -512.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088647 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -139.711 Base-Backbone interact. energy: 1.381 local terms energy: -140.140244 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -524.805878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899163 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -150.461 Base-Backbone interact. energy: 3.563 local terms energy: -129.037632 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.840 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -509.870314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.328786 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.191 local terms energy: -122.623558 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -37.888 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -489.510622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.501203 (E_RNA) where: Base-Base interactions energy: -362.145 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.299 local terms energy: -129.057172 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.550 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -434.486475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.486475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.521687 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -122.397 Base-Backbone interact. energy: 2.457 local terms energy: -120.679796 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.443593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599651 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.202003 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.725096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850769 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.205216 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.332490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487023 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.700884 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.397627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788987 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.000 local terms energy: -162.055153 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -541.424219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.424219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920124 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -154.765 Base-Backbone interact. energy: 0.980 local terms energy: -138.930201 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -511.119788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335221 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.798 local terms energy: -141.402670 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -37.950 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: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.478633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844953 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.423 local terms energy: -139.526499 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.762 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -493.257662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594004 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.025 local terms energy: -127.021407 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -512.342989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410268 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -137.088 Base-Backbone interact. energy: -1.871 local terms energy: -140.408220 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -467.215048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.533642 (E_RNA) where: Base-Base interactions energy: -355.023 where: short stacking energy: -137.870 Base-Backbone interact. energy: 0.082 local terms energy: -125.592791 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.980640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.980640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119041 (E_RNA) where: Base-Base interactions energy: -451.778 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.009 local terms energy: -160.523949 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.485176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663914 (E_RNA) where: Base-Base interactions energy: -453.651 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.122 local terms energy: -150.891059 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.743 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: 108 Temperature: 1.000000 Total energy: -600.335987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470437 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -169.160385 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -605.685684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771793 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.294577 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.569 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -510.100595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.100595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959145 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.362 local terms energy: -136.472673 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -537.214292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164271 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -149.750 Base-Backbone interact. energy: 1.089 local terms energy: -139.367437 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -519.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580613 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -147.183 Base-Backbone interact. energy: 5.090 local terms energy: -139.076934 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.901 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -491.213032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.213032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130468 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -143.137 Base-Backbone interact. energy: -1.321 local terms energy: -118.353327 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.917 (S_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: 108 Temperature: 1.300000 Total energy: -508.131485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.131485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408621 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -137.795 Base-Backbone interact. energy: 0.462 local terms energy: -133.397468 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -40.225 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -461.520789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.520789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.178564 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -134.413 Base-Backbone interact. energy: 1.445 local terms energy: -121.195562 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -608.265284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364422 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.001 local terms energy: -166.236618 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.539888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855087 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.566200 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.632 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: 109 Temperature: 1.000000 Total energy: -606.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303413 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.156 local terms energy: -169.129431 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -586.183139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277806 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -156.411843 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -536.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553482 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.352 local terms energy: -138.064832 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.419 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -529.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124601 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -147.204 Base-Backbone interact. energy: 6.400 local terms energy: -135.540088 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -521.467682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.299092 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -145.289 Base-Backbone interact. energy: -1.595 local terms energy: -125.693264 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -489.924907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.924907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624872 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.167 local terms energy: -123.175823 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -36.680 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -491.542350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688326 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -127.221 Base-Backbone interact. energy: 0.445 local terms energy: -134.374348 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -462.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504447 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -130.452 Base-Backbone interact. energy: -1.062 local terms energy: -136.870741 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 18.449 (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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.387168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.960800 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.125 local terms energy: -167.718307 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.331 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -599.278100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600862 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -155.032859 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -595.041423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269134 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.000 local terms energy: -154.227115 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.244 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -583.787022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187383 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.004 local terms energy: -152.524524 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.344 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -526.425294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.425294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058674 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.732 local terms energy: -139.630851 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -42.008 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.670432 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.789 local terms energy: -125.423294 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.324923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.563202 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -141.850 Base-Backbone interact. energy: -1.230 local terms energy: -120.495102 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.889 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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -503.842870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756534 (E_RNA) where: Base-Base interactions energy: -363.596 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.775 local terms energy: -141.385846 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -455.886823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.886823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480461 (E_RNA) where: Base-Base interactions energy: -336.227 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.038 local terms energy: -132.215400 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 12.594 (S_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: 110 Temperature: 1.350000 Total energy: -498.226255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.226255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603571 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.128 local terms energy: -128.944198 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.235807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282096 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.285 local terms energy: -163.642786 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.238719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310189 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.003 local terms energy: -162.420740 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.255579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700713 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.418 local terms energy: -165.699315 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.790 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.616623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765397 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.001 local terms energy: -157.268816 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -531.985177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.381512 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -151.875 Base-Backbone interact. energy: 3.169 local terms energy: -135.050072 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -527.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837656 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.461 local terms energy: -145.410278 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -510.333106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.256389 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -131.154 Base-Backbone interact. energy: 0.162 local terms energy: -148.110026 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -478.873692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.841835 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.171 local terms energy: -128.951263 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.553113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.553113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084258 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.641 local terms energy: -119.520459 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 2.531 (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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -488.888334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142880 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.340 local terms energy: -129.604771 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -601.890156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560387 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.008 local terms energy: -161.911333 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.772 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -605.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477566 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.239 local terms energy: -163.320567 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656234 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.007 local terms energy: -163.140736 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -590.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693763 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.000 local terms energy: -161.199070 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -534.093805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580306 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -141.402 Base-Backbone interact. energy: 2.228 local terms energy: -142.856456 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -535.128411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.181257 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -147.024 Base-Backbone interact. energy: 3.562 local terms energy: -138.337916 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -41.507 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.080193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.080193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.277179 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.118 local terms energy: -152.755925 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -472.233145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.923582 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -135.714 Base-Backbone interact. energy: -1.352 local terms energy: -121.480325 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -497.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.834082 (E_RNA) where: Base-Base interactions energy: -381.171 where: short stacking energy: -142.270 Base-Backbone interact. energy: 1.479 local terms energy: -118.142451 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -483.711125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811103 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.490 local terms energy: -128.341906 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.480445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573215 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.007 local terms energy: -167.121586 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.373 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: 113 Temperature: 0.950000 Total energy: -597.104118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333724 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.240 local terms energy: -156.615139 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.500613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853593 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.002 local terms energy: -147.148688 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.899885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057363 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.125 local terms energy: -145.106955 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -49.101 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -540.797473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671981 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -153.002 Base-Backbone interact. energy: 0.692 local terms energy: -137.621354 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -536.852437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.852437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.193080 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -147.706 Base-Backbone interact. energy: 0.098 local terms energy: -139.075730 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -523.704583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585115 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -146.367 Base-Backbone interact. energy: 3.340 local terms energy: -139.796468 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.418 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -485.150013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493539 (E_RNA) where: Base-Base interactions energy: -363.442 where: short stacking energy: -142.037 Base-Backbone interact. energy: -1.247 local terms energy: -130.805051 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -494.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585466 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.583 local terms energy: -123.411657 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.303 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -484.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860364 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -131.357 Base-Backbone interact. energy: 1.042 local terms energy: -112.536717 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -38.925 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290317 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.575 local terms energy: -159.423508 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.311 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.530644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.530644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653704 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.004 local terms energy: -168.054300 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.154426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593531 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.083 local terms energy: -150.941482 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -594.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617747 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.008 local terms energy: -155.566562 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.946235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.946235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111776 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.514 local terms energy: -130.929492 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -531.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.315394 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -150.800 Base-Backbone interact. energy: 7.805 local terms energy: -137.721991 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -40.406 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -518.139746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478293 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -145.172 Base-Backbone interact. energy: 0.148 local terms energy: -142.865600 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.339 (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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -460.272037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702478 (E_RNA) where: Base-Base interactions energy: -334.916 where: short stacking energy: -127.418 Base-Backbone interact. energy: 0.880 local terms energy: -136.666075 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -514.548581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.548581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285339 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -137.089 Base-Backbone interact. energy: 1.437 local terms energy: -139.402137 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 2.737 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -492.679173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.679173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627751 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -132.883 Base-Backbone interact. energy: 1.989 local terms energy: -125.655797 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.430139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535813 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.786 local terms energy: -157.179185 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.128 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.659014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851475 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.005 local terms energy: -165.423488 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -592.975068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419993 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.004 local terms energy: -162.970815 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -589.040115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357795 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.001 local terms energy: -160.352485 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -540.032648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329546 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.300 local terms energy: -136.351283 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -40.208 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -517.672157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.672157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103256 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -146.787 Base-Backbone interact. energy: 0.614 local terms energy: -142.374755 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -537.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690116 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -146.983 Base-Backbone interact. energy: 3.180 local terms energy: -139.486197 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -488.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458325 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -132.906 Base-Backbone interact. energy: 0.841 local terms energy: -120.284301 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.440 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -459.145737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213823 (E_RNA) where: Base-Base interactions energy: -344.333 where: short stacking energy: -132.507 Base-Backbone interact. energy: 0.628 local terms energy: -129.508840 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 14.068 (S_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: 115 Temperature: 1.350000 Total energy: -484.714549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.592283 (E_RNA) where: Base-Base interactions energy: -358.158 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.260 local terms energy: -128.174645 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.082956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148114 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -176.845 Base-Backbone interact. energy: -0.003 local terms energy: -161.877626 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.208 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -601.288612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697340 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.123 local terms energy: -164.281433 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.464667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115620 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.122 local terms energy: -163.989289 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -595.663527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883290 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.042 local terms energy: -164.530260 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -552.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292806 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.084 local terms energy: -147.631803 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010640 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -156.178 Base-Backbone interact. energy: 1.458 local terms energy: -126.933436 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -41.287 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.357729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.693363 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.939 local terms energy: -130.923519 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -35.920 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -518.895125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.895125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420386 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.320 local terms energy: -137.339128 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -516.321334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745983 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -140.169 Base-Backbone interact. energy: 0.049 local terms energy: -142.709547 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -447.089138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.089138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.036816 (E_RNA) where: Base-Base interactions energy: -334.060 where: short stacking energy: -127.516 Base-Backbone interact. energy: -1.038 local terms energy: -123.939133 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.890221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007604 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.576 local terms energy: -159.753145 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.340328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522572 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.001 local terms energy: -163.119804 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.750 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: 117 Temperature: 1.000000 Total energy: -601.939811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183386 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.002 local terms energy: -161.228937 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -597.638757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124724 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.041 local terms energy: -160.855441 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.370 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -538.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888435 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -151.529 Base-Backbone interact. energy: -1.148 local terms energy: -146.951811 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -534.436480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829791 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -139.911 Base-Backbone interact. energy: 0.753 local terms energy: -137.911463 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -39.560 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -498.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.680431 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -138.538 Base-Backbone interact. energy: 2.457 local terms energy: -123.812499 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. 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: -506.214672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.214672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087838 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -145.953 Base-Backbone interact. energy: 2.637 local terms energy: -126.104444 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -42.459 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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -492.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.928330 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -134.314 Base-Backbone interact. energy: -1.326 local terms energy: -125.363895 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.369 (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: 117 Temperature: 1.350000 Total energy: -435.070380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.070380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.084491 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.229 local terms energy: -127.544761 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396284 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.157 local terms energy: -168.709957 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.789 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.752589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856688 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.000 local terms energy: -167.475671 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -588.495478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813940 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.042 local terms energy: -155.034384 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -606.441870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520392 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.004 local terms energy: -161.376373 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.667 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -545.874631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189371 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -151.953 Base-Backbone interact. energy: 2.455 local terms energy: -139.926912 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -527.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438870 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -153.158 Base-Backbone interact. energy: 0.301 local terms energy: -137.097922 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -40.302 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -515.394673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474712 (E_RNA) where: Base-Base interactions energy: -377.755 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.109 local terms energy: -138.828555 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -36.751 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -529.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.885425 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -146.189 Base-Backbone interact. energy: 0.651 local terms energy: -143.210486 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.012 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -442.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684660 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.898 local terms energy: -117.412142 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 9.006 (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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -493.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691643 (E_RNA) where: Base-Base interactions energy: -367.313 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.443 local terms energy: -128.935332 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 3.386 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.729469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980626 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.000 local terms energy: -167.408564 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.270196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.536150 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.574 local terms energy: -169.770536 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -586.998712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759988 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.011 local terms energy: -160.729035 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.303 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -589.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049419 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.003 local terms energy: -155.861751 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -548.454173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717558 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.955 local terms energy: -145.433279 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -40.469 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: 119 Temperature: 1.150000 Total energy: -514.994959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.994959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753121 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -141.856 Base-Backbone interact. energy: -1.373 local terms energy: -138.742448 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -521.605315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.359408 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -145.335 Base-Backbone interact. energy: 0.581 local terms energy: -138.975077 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -526.967504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458761 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -144.744 Base-Backbone interact. energy: 1.706 local terms energy: -141.058827 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -39.915 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: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -465.484576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.484576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.995131 (E_RNA) where: Base-Base interactions energy: -346.110 where: short stacking energy: -123.597 Base-Backbone interact. energy: 0.844 local terms energy: -132.729299 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 12.511 (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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -489.772166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.772166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882780 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.743 local terms energy: -124.454977 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -612.689891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852457 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.241 local terms energy: -168.128239 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -603.940913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003190 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.042 local terms energy: -164.910378 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -593.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787465 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.083 local terms energy: -151.850514 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -579.440607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495132 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.578 local terms energy: -154.885359 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.020 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -547.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668861 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.651 local terms energy: -133.219865 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -509.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730431 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -144.697 Base-Backbone interact. energy: 0.387 local terms energy: -136.749338 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -525.868607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288236 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.807 local terms energy: -133.957182 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -519.477024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.465569 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.655 local terms energy: -135.629862 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -493.108617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726959 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -133.704 Base-Backbone interact. energy: 4.676 local terms energy: -124.739735 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -433.102318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.641864 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.544 local terms energy: -109.960742 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 10.540 (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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139600 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.001 local terms energy: -167.929113 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.864 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.633446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921999 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.000 local terms energy: -170.264613 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.815 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.242235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528545 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.020 local terms energy: -162.650406 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.835878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156813 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.002 local terms energy: -147.457727 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.722606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911791 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.255 local terms energy: -141.284208 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -40.135 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -535.072659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019675 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.083 local terms energy: -135.470403 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -508.284078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.284078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298235 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.809 local terms energy: -131.423857 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -37.263 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -506.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158285 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -133.984 Base-Backbone interact. energy: -1.781 local terms energy: -131.389632 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -505.431676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.822366 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -148.125 Base-Backbone interact. energy: 1.281 local terms energy: -122.176871 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -443.439975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.439975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.755851 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -129.528 Base-Backbone interact. energy: 8.585 local terms energy: -129.964207 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 14.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -613.624313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.624313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808548 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.000 local terms energy: -166.638959 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.591 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213778 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.005 local terms energy: -161.582623 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.052578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319337 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.003 local terms energy: -161.442163 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.033 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.861219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207865 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.010 local terms energy: -154.405355 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751525 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -153.837 Base-Backbone interact. energy: -1.665 local terms energy: -138.299080 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -536.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.077968 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -151.995 Base-Backbone interact. energy: 1.728 local terms energy: -144.463333 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -43.248 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -512.007526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302555 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.306 local terms energy: -141.070002 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.072 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -486.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190304 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -135.635 Base-Backbone interact. energy: 1.123 local terms energy: -131.015760 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -472.982901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.982901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127346 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -140.342 Base-Backbone interact. energy: 2.807 local terms energy: -133.755605 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 13.144 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -500.501751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.501751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015719 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -139.046 Base-Backbone interact. energy: -2.350 local terms energy: -126.354578 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634423 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.122 local terms energy: -170.829964 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -608.774515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.774515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894577 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.737989 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -595.709097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262493 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.000 local terms energy: -155.166300 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.391 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -575.621758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392095 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -148.162056 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.530099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094673 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -149.316 Base-Backbone interact. energy: 0.332 local terms energy: -147.544420 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -530.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836947 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -145.492 Base-Backbone interact. energy: 2.751 local terms energy: -137.399150 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -513.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798504 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -148.487 Base-Backbone interact. energy: 1.323 local terms energy: -138.422766 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -41.524 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -466.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627214 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -130.063 Base-Backbone interact. energy: -1.046 local terms energy: -127.306700 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -494.247721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.247721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.981571 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.216 local terms energy: -128.013576 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 2.734 (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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -492.372758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644566 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -139.182 Base-Backbone interact. energy: 5.603 local terms energy: -122.215229 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.732037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.940923 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.003 local terms energy: -168.243519 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934368 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.000 local terms energy: -153.817515 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.463 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.973079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237450 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.030 local terms energy: -157.673626 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -596.421084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752054 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -159.758972 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -544.983389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529713 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -149.558 Base-Backbone interact. energy: 2.907 local terms energy: -147.151319 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -551.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579976 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.372 local terms energy: -150.527781 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.004 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -486.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101063 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -138.561 Base-Backbone interact. energy: 1.987 local terms energy: -136.054538 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -522.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140575 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -139.552 Base-Backbone interact. energy: 1.004 local terms energy: -130.663759 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -511.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514119 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -149.199 Base-Backbone interact. energy: 1.991 local terms energy: -121.222643 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.282 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -484.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098226 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -139.322 Base-Backbone interact. energy: 0.457 local terms energy: -117.732102 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.643 (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: 125 Temperature: 0.900000 Total energy: -605.775079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.775079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112800 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.003 local terms energy: -164.447273 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.207628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625121 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.009 local terms energy: -159.336752 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.378 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -599.341199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612727 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.290 local terms energy: -166.744412 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -601.917496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115283 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.056198 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -543.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271760 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -146.742 Base-Backbone interact. energy: 2.338 local terms energy: -144.673918 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -497.776902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434397 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -138.185 Base-Backbone interact. energy: 1.982 local terms energy: -152.727012 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 13.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -518.074098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559344 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -144.087 Base-Backbone interact. energy: -2.065 local terms energy: -131.169673 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -527.402995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953110 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -151.071 Base-Backbone interact. energy: 1.892 local terms energy: -138.625682 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -510.101445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663018 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -143.971 Base-Backbone interact. energy: 3.358 local terms energy: -124.056510 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -495.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958083 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -133.160 Base-Backbone interact. energy: 1.659 local terms energy: -133.293806 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.358289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636783 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.001 local terms energy: -163.651512 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.272220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529659 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.003 local terms energy: -152.434081 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -602.832151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124302 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -160.965203 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -48.867 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: 126 Temperature: 1.050000 Total energy: -596.896886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487694 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.015 local terms energy: -164.929246 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -550.446836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954252 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -147.619 Base-Backbone interact. energy: 2.170 local terms energy: -143.655257 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.837 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -483.035723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.035723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704069 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -144.119 Base-Backbone interact. energy: 3.564 local terms energy: -137.349928 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904287 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -143.518 Base-Backbone interact. energy: 1.821 local terms energy: -125.165089 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.098 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -497.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295672 (E_RNA) where: Base-Base interactions energy: -358.793 where: short stacking energy: -133.521 Base-Backbone interact. energy: -2.071 local terms energy: -139.139707 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -515.767466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968385 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.091 local terms energy: -142.044014 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -472.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.740517 (E_RNA) where: Base-Base interactions energy: -354.311 where: short stacking energy: -132.171 Base-Backbone interact. energy: 0.376 local terms energy: -120.805743 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.812490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900289 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.041 local terms energy: -162.383777 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -599.129256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337540 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.029194 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.104 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -595.305950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658659 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -160.896937 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -52.098 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -594.548517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787499 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.002 local terms energy: -162.616632 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -535.083544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396480 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -139.012 Base-Backbone interact. energy: 0.918 local terms energy: -139.904825 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -545.296722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606822 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -156.620 Base-Backbone interact. energy: 0.197 local terms energy: -144.735172 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -471.141393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.141393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971616 (E_RNA) where: Base-Base interactions energy: -349.252 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.551 local terms energy: -137.169523 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -506.202723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051176 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -142.550 Base-Backbone interact. energy: -1.139 local terms energy: -128.922675 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 7.848 (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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -505.091788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.091788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417787 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.042 local terms energy: -132.648431 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.992 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -484.353297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.683830 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.008 local terms energy: -133.611345 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.331 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -614.338260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.639900 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.239 local terms energy: -172.417400 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.681 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: 128 Temperature: 0.950000 Total energy: -609.461783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493516 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.000 local terms energy: -164.122488 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -599.903436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983868 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.006 local terms energy: -157.389458 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -599.328773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472605 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.715172 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -550.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819890 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -151.798 Base-Backbone interact. energy: 0.641 local terms energy: -156.598824 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.929 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -531.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980711 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -144.879 Base-Backbone interact. energy: 3.669 local terms energy: -142.008485 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -532.638315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215082 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -156.535 Base-Backbone interact. energy: 3.265 local terms energy: -137.885520 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -476.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.458680 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -135.200 Base-Backbone interact. energy: 1.186 local terms energy: -133.116156 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -500.913073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791947 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.982 local terms energy: -129.109770 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -463.408903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.451963 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -119.616 Base-Backbone interact. energy: 2.695 local terms energy: -119.408033 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -608.461601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728330 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -176.179 Base-Backbone interact. energy: -0.002 local terms energy: -167.463786 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.045 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.692303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012577 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -164.907485 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -596.894122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115685 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.003 local terms energy: -157.507248 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.757 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -598.210420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653928 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.303685 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.783179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073280 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -150.229 Base-Backbone interact. energy: 1.984 local terms energy: -134.586609 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -41.543 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947633 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -147.678 Base-Backbone interact. energy: 2.105 local terms energy: -131.635088 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -39.424 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -522.834424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380614 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -141.606 Base-Backbone interact. energy: -2.021 local terms energy: -133.775732 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -513.805057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491901 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -130.748 Base-Backbone interact. energy: 0.601 local terms energy: -139.238772 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -38.280 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -479.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.266646 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -138.907 Base-Backbone interact. energy: 1.820 local terms energy: -139.037445 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -460.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089845 (E_RNA) where: Base-Base interactions energy: -345.794 where: short stacking energy: -129.371 Base-Backbone interact. energy: 1.671 local terms energy: -117.967037 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.298233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.298233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812403 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -168.116948 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.877380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102699 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.003 local terms energy: -164.492717 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.272216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492209 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.005 local terms energy: -158.526296 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.259 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -590.465434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525931 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.002 local terms energy: -157.967360 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -523.565609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214946 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -141.341 Base-Backbone interact. energy: 2.370 local terms energy: -138.228773 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -37.274 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -524.907654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.907654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319972 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.868 local terms energy: -144.816029 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -532.286968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.286968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639349 (E_RNA) where: Base-Base interactions energy: -397.199 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.733 local terms energy: -134.707220 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.706 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.430077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082315 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.666 local terms energy: -135.166623 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 1.652 (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: 130 Temperature: 1.300000 Total energy: -475.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177821 (E_RNA) where: Base-Base interactions energy: -352.453 where: short stacking energy: -138.352 Base-Backbone interact. energy: 1.783 local terms energy: -137.507572 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -490.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.273884 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -131.111 Base-Backbone interact. energy: 1.138 local terms energy: -130.307298 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.336653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.336653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622126 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -167.530496 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.551484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584193 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.125 local terms energy: -161.661893 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -601.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529348 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.003 local terms energy: -163.494350 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -592.465535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569181 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.008 local terms energy: -160.822397 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.514 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -535.950871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833762 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -150.044 Base-Backbone interact. energy: 3.291 local terms energy: -145.440479 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -535.630158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.630158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204624 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -142.926 Base-Backbone interact. energy: 1.435 local terms energy: -147.003162 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.463 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -526.211869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366627 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.184 local terms energy: -131.811965 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -509.653962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543649 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -144.917 Base-Backbone interact. energy: 0.767 local terms energy: -128.352702 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -465.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.548507 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.143 local terms energy: -113.596181 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -485.820793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.820793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.326895 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.666 local terms energy: -128.478320 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -614.855476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.855476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014131 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.000 local terms energy: -168.452941 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.092334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268042 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.000 local terms energy: -154.257676 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -588.415902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605413 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.002 local terms energy: -146.319910 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.170 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -588.294249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413639 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.001 local terms energy: -160.227986 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -534.474014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520126 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -136.178 Base-Backbone interact. energy: -1.856 local terms energy: -145.606782 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -532.784194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.784194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054168 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.498 local terms energy: -144.612711 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -527.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206652 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -145.070 Base-Backbone interact. energy: 0.457 local terms energy: -133.134092 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.590 (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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -514.521778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.521778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181086 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -146.261 Base-Backbone interact. energy: 2.943 local terms energy: -126.452333 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.958268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.958268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.578386 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -133.175 Base-Backbone interact. energy: 1.810 local terms energy: -132.019867 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -454.547951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.296812 (E_RNA) where: Base-Base interactions energy: -345.162 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.272 local terms energy: -121.863161 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841326 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -171.186 Base-Backbone interact. energy: 0.769 local terms energy: -164.993477 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297375 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.000 local terms energy: -169.915240 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -595.534916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528966 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.076 local terms energy: -163.752782 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.982 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.960597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308588 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.000 local terms energy: -154.269714 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -539.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614276 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.306 local terms energy: -130.358160 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -520.490476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.490476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173099 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -139.345 Base-Backbone interact. energy: 1.413 local terms energy: -128.855604 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -522.622121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.622121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140944 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -155.915 Base-Backbone interact. energy: 3.026 local terms energy: -120.794029 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -496.970527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.970527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866763 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -137.843 Base-Backbone interact. energy: 2.049 local terms energy: -137.160673 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 2.896 (S_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: 133 Temperature: 1.300000 Total energy: -501.142728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595123 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -141.377 Base-Backbone interact. energy: 0.576 local terms energy: -123.847153 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -455.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.001233 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -128.611 Base-Backbone interact. energy: 2.422 local terms energy: -118.885448 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 14.751 (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: 134 Temperature: 0.900000 Total energy: -620.761778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.096337 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -177.533 Base-Backbone interact. energy: -0.587 local terms energy: -170.077273 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -609.621752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756527 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.000 local terms energy: -165.578529 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -598.183630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550981 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.010 local terms energy: -159.076692 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.046710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215909 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.144158 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -52.352 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -543.805981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870707 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -151.700 Base-Backbone interact. energy: -1.076 local terms energy: -150.319482 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -524.075338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547509 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.348 local terms energy: -131.979239 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 5.472 (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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -503.532812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.532812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.700266 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.064 local terms energy: -130.089318 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -515.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287916 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -140.158 Base-Backbone interact. energy: 1.897 local terms energy: -123.391644 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -458.804365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.804365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.003970 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -125.074 Base-Backbone interact. energy: 0.158 local terms energy: -122.782539 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -500.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518269 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -146.468 Base-Backbone interact. energy: 2.234 local terms energy: -131.684323 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -616.996023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.996023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.002994 (E_RNA) where: Base-Base interactions energy: -456.470 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.001 local terms energy: -161.440053 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.227654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273312 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -158.725133 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -53.424 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -599.503219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705705 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.074 local terms energy: -164.984204 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -47.945 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: 135 Temperature: 1.050000 Total energy: -593.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434505 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.004 local terms energy: -158.708715 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -534.684601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311114 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -148.963 Base-Backbone interact. energy: 3.964 local terms energy: -145.912584 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -507.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035731 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.338 local terms energy: -130.438497 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -514.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446770 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -140.692 Base-Backbone interact. energy: -1.046 local terms energy: -132.197552 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.981 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -478.853692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511177 (E_RNA) where: Base-Base interactions energy: -357.139 where: short stacking energy: -144.092 Base-Backbone interact. energy: 4.586 local terms energy: -139.329313 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -486.907107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.907107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493744 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -134.530 Base-Backbone interact. energy: 0.206 local terms energy: -129.387751 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 4.587 (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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -503.068722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788753 (E_RNA) where: Base-Base interactions energy: -362.576 where: short stacking energy: -134.777 Base-Backbone interact. energy: -1.392 local terms energy: -139.820496 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -624.923747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.923747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.013136 (E_RNA) where: Base-Base interactions energy: -450.959 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.239 local terms energy: -173.814944 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -50.169 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728890 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.002 local terms energy: -171.453751 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -605.529107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565470 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.007 local terms energy: -165.471263 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.552 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -597.252264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544586 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -169.497545 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.867 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -546.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838687 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -154.419 Base-Backbone interact. energy: -1.302 local terms energy: -148.614192 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -42.042 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -511.106934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.106934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494848 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -137.590 Base-Backbone interact. energy: 2.353 local terms energy: -140.563853 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.684 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -472.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043456 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.684 local terms energy: -121.038782 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 13.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -511.001750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.001750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.456809 (E_RNA) where: Base-Base interactions energy: -373.637 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.408 local terms energy: -137.412302 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -488.926856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.452326 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.869 local terms energy: -127.477817 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -482.491897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274565 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.163 local terms energy: -124.850752 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788485 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.001 local terms energy: -161.020215 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635832 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.000 local terms energy: -163.521797 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -600.525674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843819 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.002 local terms energy: -157.905569 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -49.160 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550025 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.006 local terms energy: -160.906373 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -531.223196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253567 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -146.185 Base-Backbone interact. energy: 1.678 local terms energy: -135.868081 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -523.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304860 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -141.688 Base-Backbone interact. energy: 4.780 local terms energy: -145.529667 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -41.676 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -468.591875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.591875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254329 (E_RNA) where: Base-Base interactions energy: -352.960 where: short stacking energy: -135.227 Base-Backbone interact. energy: -1.128 local terms energy: -131.165848 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 16.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -520.275885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713193 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.753 local terms energy: -132.259445 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -502.389887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979033 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.183 local terms energy: -139.370301 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -489.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.299953 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -128.309 Base-Backbone interact. energy: 0.021 local terms energy: -130.739794 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.213 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -615.579964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980685 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.001 local terms energy: -173.030242 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.449 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -604.211543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419066 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.000 local terms energy: -157.612380 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.739052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364089 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.002 local terms energy: -160.484264 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.437 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -592.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197338 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.003 local terms energy: -161.385474 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -547.884722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183994 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.425 local terms energy: -152.454446 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -520.937197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.937197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.417861 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.261 local terms energy: -136.623388 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.622 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -519.615402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.615402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.168454 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -144.634 Base-Backbone interact. energy: 3.902 local terms energy: -135.918072 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -466.305236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.305236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537110 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.819 local terms energy: -128.158949 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -508.996841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.996841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027745 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.839 local terms energy: -131.940575 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -492.122344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973965 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.881 local terms energy: -130.606147 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.086100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592358 (E_RNA) where: Base-Base interactions energy: -450.837 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.001 local terms energy: -157.792346 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.745427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874152 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -158.160905 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -592.018943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129665 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.000 local terms energy: -161.653003 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -592.649890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907073 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.044 local terms energy: -153.743058 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -537.631736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.631736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680285 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.717 local terms energy: -139.591206 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -510.094809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.094809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470604 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.423 local terms energy: -134.761076 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -36.408 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -515.741477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.741477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815716 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -140.954 Base-Backbone interact. energy: 0.394 local terms energy: -147.426652 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -500.938218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.938218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.916403 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.788 local terms energy: -126.082198 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -468.234744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.234744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.746418 (E_RNA) where: Base-Base interactions energy: -340.967 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.807 local terms energy: -137.972089 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -484.029701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.029701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.287125 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -127.295 Base-Backbone interact. energy: 0.113 local terms energy: -130.012099 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 4.257 (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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -613.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.465828 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.000 local terms energy: -170.558061 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.330 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: 140 Temperature: 0.950000 Total energy: -606.150617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.404561 (E_RNA) where: Base-Base interactions energy: -440.135 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.268435 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.915 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: 140 Temperature: 1.000000 Total energy: -596.272583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411441 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.113000 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015589 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -158.993162 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -534.510545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318752 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -149.609 Base-Backbone interact. energy: 0.996 local terms energy: -139.160912 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -41.327 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -549.311974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671798 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -145.629 Base-Backbone interact. energy: -1.155 local terms energy: -151.766665 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -505.069952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.069952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041748 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.952 local terms energy: -124.767321 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -525.807479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160122 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -140.886 Base-Backbone interact. energy: 2.758 local terms energy: -137.112814 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -38.125 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -515.877516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.877516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286647 (E_RNA) where: Base-Base interactions energy: -387.150 where: short stacking energy: -146.678 Base-Backbone interact. energy: 1.262 local terms energy: -130.398141 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -454.224528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952273 (E_RNA) where: Base-Base interactions energy: -342.452 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.677 local terms energy: -126.823366 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 15.728 (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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.447652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.447652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492168 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.156 local terms energy: -167.508931 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.141 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -604.141259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230481 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.156 local terms energy: -168.562532 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500541 (E_RNA) where: Base-Base interactions energy: -438.106 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.393486 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.570 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -593.377015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439287 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.100213 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -537.780316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.780316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260983 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -149.014 Base-Backbone interact. energy: 1.256 local terms energy: -140.682996 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -40.158 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: 141 Temperature: 1.150000 Total energy: -536.492657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.648199 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -150.053 Base-Backbone interact. energy: -1.384 local terms energy: -136.835175 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -509.667402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.492346 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.166 local terms energy: -138.952379 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -512.990810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879993 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.460 local terms energy: -137.808805 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -514.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771133 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -138.879 Base-Backbone interact. energy: 1.141 local terms energy: -133.011867 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -40.935 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: 141 Temperature: 1.350000 Total energy: -453.048538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861922 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.907 local terms energy: -123.282179 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.952783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.039988 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.002 local terms energy: -162.990594 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002181 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.211 local terms energy: -167.120261 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025276 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -177.800 Base-Backbone interact. energy: -0.002 local terms energy: -157.655880 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -591.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.399407 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.837577 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.229455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522368 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -156.188 Base-Backbone interact. energy: 1.308 local terms energy: -127.279381 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -40.366 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: 142 Temperature: 1.150000 Total energy: -533.541846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.263114 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -146.566 Base-Backbone interact. energy: 3.716 local terms energy: -137.292730 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.106616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559055 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.861 local terms energy: -137.006798 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 3.452 (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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -507.491673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968696 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.881 local terms energy: -142.960603 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -472.574630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.574630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.507593 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -135.454 Base-Backbone interact. energy: 2.435 local terms energy: -120.794956 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 11.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -484.251419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.092077 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -137.932 Base-Backbone interact. energy: 1.253 local terms energy: -125.009482 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.797001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.029833 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.002 local terms energy: -164.521463 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.290 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.515440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930247 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.239 local terms energy: -169.375921 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331034 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.002 local terms energy: -160.683404 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.143 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -604.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454279 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.283322 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -531.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587246 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -143.622 Base-Backbone interact. energy: 2.261 local terms energy: -140.371982 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.329 (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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -521.695693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.272567 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -140.169 Base-Backbone interact. energy: 2.658 local terms energy: -147.611455 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -523.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.772404 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -148.757 Base-Backbone interact. energy: 0.612 local terms energy: -134.780818 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -36.391 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -476.591774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.730319 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.013 local terms energy: -134.289541 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 13.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -505.004803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851016 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.513 local terms energy: -126.659663 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -35.656 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -497.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.747760 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -138.064 Base-Backbone interact. energy: 1.748 local terms energy: -134.804063 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.693 (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: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.413164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577951 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.045 local terms energy: -163.395642 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.945079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164285 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.447652 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -603.435806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738409 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.000 local terms energy: -162.696664 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.996 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.481395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767110 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.323886 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -47.360 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -531.804553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.550657 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -144.032 Base-Backbone interact. energy: 6.576 local terms energy: -136.034872 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.007 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.500415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857902 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -139.943 Base-Backbone interact. energy: 2.828 local terms energy: -139.070239 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.783442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.650708 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.237 local terms energy: -147.033202 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -498.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720316 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -137.848 Base-Backbone interact. energy: 2.287 local terms energy: -133.101290 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -499.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315154 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.572 local terms energy: -138.045976 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -486.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158981 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -140.167 Base-Backbone interact. energy: 2.663 local terms energy: -120.466769 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -35.133 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.936463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327032 (E_RNA) where: Base-Base interactions energy: -446.396 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.002 local terms energy: -163.928823 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.835 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -602.881982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221671 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.003 local terms energy: -165.690898 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.822 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339759 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -172.404700 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.739 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.870663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044477 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.004 local terms energy: -154.595901 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.811 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -543.455338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852382 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -149.931 Base-Backbone interact. energy: -1.437 local terms energy: -149.042226 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -530.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505953 (E_RNA) where: Base-Base interactions energy: -378.024 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.322 local terms energy: -154.159601 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 1.558 (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: 145 Temperature: 1.200000 Total energy: -485.686465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299887 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -143.735 Base-Backbone interact. energy: -1.043 local terms energy: -128.650115 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.554656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.554656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051704 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.484 local terms energy: -142.153097 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -495.123642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922273 (E_RNA) where: Base-Base interactions energy: -353.995 where: short stacking energy: -139.727 Base-Backbone interact. energy: 1.077 local terms energy: -144.104567 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768798 (E_RNA) where: Base-Base interactions energy: -369.233 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.103 local terms energy: -119.432555 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -601.501394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692808 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.042 local terms energy: -160.715151 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.186779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354926 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.016 local terms energy: -167.044478 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.212106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346696 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.001 local terms energy: -164.311195 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.372873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567160 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.001 local terms energy: -148.728330 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -522.687420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515223 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -135.396 Base-Backbone interact. energy: -0.564 local terms energy: -138.893865 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -526.835528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892432 (E_RNA) where: Base-Base interactions energy: -386.146 where: short stacking energy: -144.682 Base-Backbone interact. energy: 5.105 local terms energy: -146.851093 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -505.240385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.240385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.690430 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -135.328 Base-Backbone interact. energy: 0.229 local terms energy: -131.748538 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -479.668660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.668660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.353987 (E_RNA) where: Base-Base interactions energy: -359.251 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.852 local terms energy: -133.363851 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -506.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802986 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.275 local terms energy: -124.180017 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -494.394790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208737 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -132.998 Base-Backbone interact. energy: 0.033 local terms energy: -136.148335 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.809711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896843 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.000 local terms energy: -172.415966 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.555556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754360 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.576 local terms energy: -164.693016 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.405907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778909 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -152.383919 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -599.912447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322766 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.001 local terms energy: -155.271540 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -545.728664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.392818 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -154.938 Base-Backbone interact. energy: 2.282 local terms energy: -142.098082 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.552 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -520.354901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.354901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951670 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.437 local terms energy: -142.817270 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -534.022827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.022827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458250 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -148.015 Base-Backbone interact. energy: 1.165 local terms energy: -128.390002 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -509.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508311 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -140.850 Base-Backbone interact. energy: 0.343 local terms energy: -130.631624 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -475.741894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.741894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636718 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -139.430 Base-Backbone interact. energy: 0.718 local terms energy: -121.547430 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 9.895 (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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -478.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.167070 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -126.032 Base-Backbone interact. energy: -1.993 local terms energy: -128.806427 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.841054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.086181 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.782453 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.150199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299913 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.515384 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.882 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -598.561495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688964 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.163 local terms energy: -166.327984 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.702 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -581.751399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024442 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.002 local terms energy: -157.182561 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.361 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -530.300986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801978 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -145.144 Base-Backbone interact. energy: 3.340 local terms energy: -137.071446 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -533.348100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579287 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -144.643 Base-Backbone interact. energy: 1.036 local terms energy: -144.973950 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.710327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.710327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077404 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.464 local terms energy: -143.903996 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -515.789102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443957 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -150.298 Base-Backbone interact. energy: 2.501 local terms energy: -130.106812 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.300 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: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -486.106002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473800 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.521 local terms energy: -116.018535 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -464.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.764579 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -140.046 Base-Backbone interact. energy: -1.315 local terms energy: -138.800677 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -616.833951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.833951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.044440 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.001 local terms energy: -168.910240 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.894 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.230394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251910 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.253 local terms energy: -166.562519 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -590.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463725 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.157 local terms energy: -163.450064 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -579.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815928 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.002 local terms energy: -148.837832 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -532.251260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.119378 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -144.427 Base-Backbone interact. energy: 0.399 local terms energy: -145.610189 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -39.699 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -530.965564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.965564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326312 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -136.786 Base-Backbone interact. energy: 2.434 local terms energy: -148.111609 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -521.281709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.281709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767711 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -144.653 Base-Backbone interact. energy: 0.041 local terms energy: -130.028401 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -40.552 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239674 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -144.671 Base-Backbone interact. energy: 4.429 local terms energy: -130.629534 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 3.637 (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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -510.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798199 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -141.695 Base-Backbone interact. energy: 3.106 local terms energy: -131.311063 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -464.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.911587 (E_RNA) where: Base-Base interactions energy: -350.452 where: short stacking energy: -141.557 Base-Backbone interact. energy: -1.182 local terms energy: -127.277709 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 14.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -603.506725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840405 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -168.437024 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -603.502621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728217 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.000 local terms energy: -165.896740 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -49.386 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.802012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192108 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.003 local terms energy: -147.517064 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -593.030791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166365 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.000 local terms energy: -159.851412 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -543.056029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432168 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -142.335 Base-Backbone interact. energy: 0.267 local terms energy: -149.669814 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -530.335804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127159 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.395 local terms energy: -143.408297 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -523.368399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924423 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -147.199 Base-Backbone interact. energy: 0.798 local terms energy: -136.441291 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -514.409920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.936181 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -140.316 Base-Backbone interact. energy: 3.075 local terms energy: -138.906713 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -489.902101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.315477 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.392 local terms energy: -118.558613 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -452.102789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393595 (E_RNA) where: Base-Base interactions energy: -346.549 where: short stacking energy: -129.415 Base-Backbone interact. energy: 0.257 local terms energy: -120.101869 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 14.291 (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: 151 Temperature: 0.900000 Total energy: -607.864223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961215 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.124 local terms energy: -160.197417 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -599.908333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355341 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.238 local terms energy: -162.418620 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -604.012023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115885 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.575 local terms energy: -167.790442 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -548.050114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521427 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -150.716 Base-Backbone interact. energy: 0.619 local terms energy: -149.237440 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.001071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069941 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -151.722103 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.676 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -529.754730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.190905 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.645 local terms energy: -139.090663 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -533.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388748 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -152.129 Base-Backbone interact. energy: 0.242 local terms energy: -133.858524 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -514.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526617 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -139.776 Base-Backbone interact. energy: 4.655 local terms energy: -133.634297 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -41.121 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: 151 Temperature: 1.300000 Total energy: -509.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415267 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.729 local terms energy: -120.025954 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -452.645525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.645525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653305 (E_RNA) where: Base-Base interactions energy: -358.338 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.072 local terms energy: -104.243971 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 10.008 (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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013396 (E_RNA) where: Base-Base interactions energy: -453.339 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.001 local terms energy: -159.131672 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.232712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590302 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.705213 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.765 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -603.343503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568938 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.000 local terms energy: -168.185242 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.762 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -545.358180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753288 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -146.689 Base-Backbone interact. energy: 0.177 local terms energy: -145.707358 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -42.637 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -544.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508403 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -149.669 Base-Backbone interact. energy: 0.414 local terms energy: -138.150170 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.128 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: 152 Temperature: 1.150000 Total energy: -566.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.510059 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.004 local terms energy: -143.090119 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.792 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -529.542841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323675 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -144.367 Base-Backbone interact. energy: 0.870 local terms energy: -150.858427 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -509.283201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.636879 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -146.460 Base-Backbone interact. energy: 0.632 local terms energy: -130.773089 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -474.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751117 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.233 local terms energy: -116.660738 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.386 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -477.626269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.807727 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.370 local terms energy: -126.692118 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 10.181 (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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349932 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.041 local terms energy: -165.236665 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.137 (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: 153 Temperature: 0.950000 Total energy: -604.762773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896137 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.492332 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -593.699970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973062 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.341 local terms energy: -162.044040 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -52.336 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -556.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883781 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.799 local terms energy: -142.731857 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -542.220122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598520 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -154.498 Base-Backbone interact. energy: 6.196 local terms energy: -140.483602 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.378 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -574.734212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472751 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -143.740023 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.503 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.088838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.088838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906179 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.398 local terms energy: -122.853204 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 4.817 (S_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: 153 Temperature: 1.250000 Total energy: -516.295009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.295009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231102 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -142.603 Base-Backbone interact. energy: 0.268 local terms energy: -141.941911 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -510.523580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.173770 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -138.801 Base-Backbone interact. energy: 2.743 local terms energy: -133.769521 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -40.627 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: 153 Temperature: 1.350000 Total energy: -461.602435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801063 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -126.779 Base-Backbone interact. energy: 0.106 local terms energy: -125.904959 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 14.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.548016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.635571 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.041 local terms energy: -167.191908 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -597.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139870 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.001 local terms energy: -156.238552 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.777 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -593.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141449 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.043 local terms energy: -150.418648 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.504 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -551.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874580 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -150.129 Base-Backbone interact. energy: -1.189 local terms energy: -145.881003 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.275175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524267 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.173 local terms energy: -152.017240 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.357 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -530.159900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755990 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.085 local terms energy: -148.793777 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -524.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438187 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -156.364 Base-Backbone interact. energy: 0.071 local terms energy: -122.094136 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -517.237190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.237190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626618 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.685 local terms energy: -128.788453 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -516.575217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.459282 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -139.373 Base-Backbone interact. energy: 1.308 local terms energy: -133.516012 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -40.243 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.214743 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.790 local terms energy: -133.789855 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.799186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864713 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.007 local terms energy: -161.675108 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.083178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147028 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.063299 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.419 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: 155 Temperature: 1.000000 Total energy: -601.461705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.582144 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.213 local terms energy: -158.854399 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -597.308757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467163 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.158 local terms energy: -160.016292 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.148 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: 155 Temperature: 1.100000 Total energy: -549.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017612 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.848 local terms energy: -142.403559 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -40.446 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: 155 Temperature: 1.150000 Total energy: -531.056911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.056911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360235 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -154.328 Base-Backbone interact. energy: 1.443 local terms energy: -130.867224 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -42.151 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -522.989391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579026 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -141.241 Base-Backbone interact. energy: 2.984 local terms energy: -140.476364 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -512.042598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.042598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.485278 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -137.017 Base-Backbone interact. energy: 3.358 local terms energy: -135.141093 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -482.443263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411203 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.905 local terms energy: -117.480850 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -451.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914286 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.337 local terms energy: -120.003971 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.522318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.522318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099724 (E_RNA) where: Base-Base interactions energy: -446.856 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.242943 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.667 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -602.330103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549744 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.044 local terms energy: -168.497383 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.799 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.836837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110625 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.206176 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.943808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036334 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.079676 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.820 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -549.724709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000678 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.485 local terms energy: -140.500767 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -524.725840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.308647 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.857 local terms energy: -133.413837 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -38.284 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -525.534124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729738 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -143.090 Base-Backbone interact. energy: -1.158 local terms energy: -138.436029 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -522.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171702 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.716 local terms energy: -129.583667 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -461.458176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701627 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.022 local terms energy: -123.222787 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 10.243 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.007640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941178 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.360 local terms energy: -123.179495 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639986 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.156 local terms energy: -162.692051 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.152828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477031 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -164.475794 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.753 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.902021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078367 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -157.682891 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -555.231307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684361 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.537 local terms energy: -147.439226 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -39.427 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: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -588.910760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964089 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.002 local terms energy: -164.697657 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760903 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.329 local terms energy: -138.188071 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -520.233427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954290 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -149.890 Base-Backbone interact. energy: 5.169 local terms energy: -132.810125 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -465.800414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.384571 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.897 local terms energy: -138.076324 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -510.630778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421001 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -133.927 Base-Backbone interact. energy: -1.267 local terms energy: -138.880379 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.331 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -465.399235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.399235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.446071 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -131.266 Base-Backbone interact. energy: 0.635 local terms energy: -114.071130 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.399714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.399714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501519 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.001 local terms energy: -166.059696 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.278429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315178 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.004 local terms energy: -153.668842 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.954907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210982 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.291 local terms energy: -164.672065 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -545.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542797 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -146.530 Base-Backbone interact. energy: 0.454 local terms energy: -147.495065 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.534 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -588.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506563 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.014 local terms energy: -159.263078 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846499 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -142.545 Base-Backbone interact. energy: -2.029 local terms energy: -146.349067 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -476.274737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764156 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.338 local terms energy: -126.588491 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -508.455411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138274 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -143.481 Base-Backbone interact. energy: 3.165 local terms energy: -136.987812 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -517.141125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668640 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -149.551 Base-Backbone interact. energy: 2.385 local terms energy: -136.045851 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.157 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -476.007877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479817 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -137.277 Base-Backbone interact. energy: 4.036 local terms energy: -115.314844 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.258157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539804 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.000 local terms energy: -166.032185 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.578 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.748432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047715 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.960741 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.972 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.856193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090226 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.002 local terms energy: -160.914978 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.820721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072176 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.041 local terms energy: -160.492035 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661570 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.535 local terms energy: -141.205065 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -42.153 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -502.442322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.297537 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.612 local terms energy: -136.872449 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 12.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.946660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.946660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396652 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.233 local terms energy: -136.343720 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -516.482376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921461 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -138.288 Base-Backbone interact. energy: 0.716 local terms energy: -143.270484 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -487.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766314 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -133.612 Base-Backbone interact. energy: 2.418 local terms energy: -120.819823 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -473.561033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.561033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715748 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -132.390 Base-Backbone interact. energy: 0.340 local terms energy: -115.540709 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.798989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.798989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136612 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.005 local terms energy: -163.449432 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.546061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756276 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.001 local terms energy: -155.464491 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.399695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653606 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.002 local terms energy: -160.118992 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -587.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561798 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.289 local terms energy: -158.318654 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -542.231638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474771 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -151.303 Base-Backbone interact. energy: 2.502 local terms energy: -141.460197 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -41.383 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -494.375178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519178 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -132.008 Base-Backbone interact. energy: 1.204 local terms energy: -139.386208 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 12.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -522.466490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847224 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -142.491 Base-Backbone interact. energy: 1.083 local terms energy: -134.197949 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.938 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -525.432875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516091 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -141.891 Base-Backbone interact. energy: 2.974 local terms energy: -138.451865 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -508.414265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.637959 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.815 local terms energy: -124.992990 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -495.123495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.061517 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.792 local terms energy: -136.320013 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.982572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986926 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -169.579381 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.774 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980315 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.003 local terms energy: -165.362330 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -52.409 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: 161 Temperature: 1.000000 Total energy: -597.640176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183633 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.280 local terms energy: -163.670094 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.654 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -595.618933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736719 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.295729 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.965 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -541.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774376 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -145.807 Base-Backbone interact. energy: -1.590 local terms energy: -146.926837 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -522.650120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118020 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -146.349 Base-Backbone interact. energy: 1.377 local terms energy: -130.828426 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -486.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029495 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -139.674 Base-Backbone interact. energy: -1.369 local terms energy: -134.376233 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -522.023240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786331 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -146.182 Base-Backbone interact. energy: -1.037 local terms energy: -130.961664 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -39.216 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -510.772457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566097 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.893 local terms energy: -140.299035 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -492.376979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.376979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883195 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -146.681 Base-Backbone interact. energy: 1.291 local terms energy: -120.387607 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.736097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.736097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826343 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.005 local terms energy: -167.075978 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.055924 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.000 local terms energy: -161.947384 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -602.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752965 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.279 local terms energy: -160.563623 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152240 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.001 local terms energy: -167.344814 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.308 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -536.205261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458052 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -154.514 Base-Backbone interact. energy: 1.887 local terms energy: -133.968009 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.925 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -521.955519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972817 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -147.544 Base-Backbone interact. energy: 2.051 local terms energy: -135.601755 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.770 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710166 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.448 local terms energy: -137.882636 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -450.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.675363 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -127.369 Base-Backbone interact. energy: -1.438 local terms energy: -123.858046 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 13.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -527.847991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.847991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.939793 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -143.202 Base-Backbone interact. energy: 2.174 local terms energy: -133.069849 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -487.638707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917837 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -139.697 Base-Backbone interact. energy: 3.821 local terms energy: -119.090961 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -609.813156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914343 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.014 local terms energy: -162.691547 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511387 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.041 local terms energy: -167.397161 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.980599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.064798 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.011 local terms energy: -164.990653 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.263297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431982 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.000 local terms energy: -153.438148 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -532.173674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.173674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.779774 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -148.012 Base-Backbone interact. energy: 5.997 local terms energy: -144.274831 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.589 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -521.683179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278029 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -147.191 Base-Backbone interact. energy: 2.439 local terms energy: -133.974651 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -518.620914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146894 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.122 local terms energy: -143.126108 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -39.659 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -524.081203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344581 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.693 local terms energy: -125.268723 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -463.164703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.478506 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -140.712 Base-Backbone interact. energy: -1.071 local terms energy: -114.103097 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 12.314 (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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -499.460037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.460037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702052 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -145.378 Base-Backbone interact. energy: 1.798 local terms energy: -109.282973 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -608.339842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454445 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.001 local terms energy: -164.382487 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -52.027 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -604.185296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.185296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898548 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.122 local terms energy: -158.159831 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -594.240965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445604 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.480 local terms energy: -153.374159 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -602.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910889 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.007 local terms energy: -165.832964 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -528.292761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818758 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.699 local terms energy: -140.428689 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -528.098335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417821 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.209 local terms energy: -139.339731 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.514 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: 164 Temperature: 1.200000 Total energy: -531.301667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195188 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -148.273 Base-Backbone interact. energy: -1.221 local terms energy: -144.278245 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -42.607 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -522.720738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.720738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.005416 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -143.576 Base-Backbone interact. energy: 9.252 local terms energy: -139.689086 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -514.412975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.412975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224383 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -149.339 Base-Backbone interact. energy: 0.903 local terms energy: -132.904685 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -452.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.573878 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -139.228 Base-Backbone interact. energy: -1.190 local terms energy: -110.427639 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -599.372869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546338 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.507168 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.707 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: 165 Temperature: 0.950000 Total energy: -607.355870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448603 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.001 local terms energy: -164.473716 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -598.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900477 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.008 local terms energy: -160.480688 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -594.976369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084790 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.289 local terms energy: -160.639908 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -520.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190609 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -138.309 Base-Backbone interact. energy: 0.637 local terms energy: -137.135777 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -535.710146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941721 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.286 local terms energy: -150.836525 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.003 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.011190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.011190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566147 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -147.199 Base-Backbone interact. energy: 0.456 local terms energy: -135.176022 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -523.375618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579624 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -148.258 Base-Backbone interact. energy: 3.840 local terms energy: -129.541555 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -519.881088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102803 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -145.020 Base-Backbone interact. energy: 2.228 local terms energy: -135.828686 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -464.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198691 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -127.953 Base-Backbone interact. energy: 1.837 local terms energy: -137.142187 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 12.252 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.900277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243241 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.122 local terms energy: -167.208938 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542395 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.000 local terms energy: -156.293685 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345823 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.000 local terms energy: -162.435606 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -53.766 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.677198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100458 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -164.442622 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.252 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -550.613763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535056 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.779 local terms energy: -143.697589 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -524.344081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922867 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -149.177 Base-Backbone interact. energy: 0.498 local terms energy: -130.571021 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -516.739885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302308 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -142.801 Base-Backbone interact. energy: 4.586 local terms energy: -143.282130 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -510.380228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.762350 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -139.652 Base-Backbone interact. energy: -1.689 local terms energy: -142.711708 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.590 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -505.955613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.955613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.998689 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -146.669 Base-Backbone interact. energy: -1.102 local terms energy: -123.773327 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -463.294049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.294049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124780 (E_RNA) where: Base-Base interactions energy: -347.587 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.874 local terms energy: -126.411800 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 9.831 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.881678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998868 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.042 local terms energy: -168.381859 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394195 (E_RNA) where: Base-Base interactions energy: -449.599 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.002 local terms energy: -151.710033 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -602.774741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039096 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.122 local terms energy: -162.288452 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -557.847212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473564 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -149.785 Base-Backbone interact. energy: 1.494 local terms energy: -152.327250 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -574.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557647 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.006 local terms energy: -152.479097 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.809 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -534.308568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890160 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -145.626 Base-Backbone interact. energy: 1.423 local terms energy: -148.057081 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -515.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.802426 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -136.841 Base-Backbone interact. energy: 0.125 local terms energy: -144.774937 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.892 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -505.150320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790924 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -133.790 Base-Backbone interact. energy: 2.114 local terms energy: -142.546456 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -515.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.917122 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -142.978 Base-Backbone interact. energy: 2.306 local terms energy: -129.871102 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -439.549891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.549891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.977125 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -127.560 Base-Backbone interact. energy: -1.286 local terms energy: -110.257672 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.847974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147222 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.321 local terms energy: -168.962867 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -603.525540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721769 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.000 local terms energy: -164.894133 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.882315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263249 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.122 local terms energy: -164.826769 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -537.850604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236243 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -149.493 Base-Backbone interact. energy: 3.271 local terms energy: -145.097163 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -570.551870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844027 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.043 local terms energy: -147.095932 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.838 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: 168 Temperature: 1.150000 Total energy: -539.782555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.225220 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -146.058 Base-Backbone interact. energy: -1.326 local terms energy: -144.900121 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -516.576482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107930 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -141.804 Base-Backbone interact. energy: -1.009 local terms energy: -139.992088 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -519.773089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615383 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -138.583 Base-Backbone interact. energy: 2.298 local terms energy: -133.217045 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.194 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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -496.307574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.307574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839263 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.028 local terms energy: -131.479501 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -443.178202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.178202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366987 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -133.423 Base-Backbone interact. energy: -1.803 local terms energy: -112.182450 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 13.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.249944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.249944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.465438 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.000 local terms energy: -171.920719 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.196 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.842162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.144539 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.589 local terms energy: -163.633153 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -604.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491510 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.579 local terms energy: -164.695894 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.894 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138048 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.657046 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.724 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.173816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722888 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -147.858 Base-Backbone interact. energy: 0.213 local terms energy: -142.840837 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -41.106 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: 169 Temperature: 1.150000 Total energy: -529.632996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.632996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.360538 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -149.518 Base-Backbone interact. energy: 3.305 local terms energy: -135.170545 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -39.058 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -515.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489481 (E_RNA) where: Base-Base interactions energy: -386.014 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.961 local terms energy: -135.388003 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -512.446983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412503 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -137.942 Base-Backbone interact. energy: -1.155 local terms energy: -131.491814 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -513.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.418445 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -144.444 Base-Backbone interact. energy: 0.764 local terms energy: -128.868418 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.797 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -454.860776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.860776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716509 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.314 local terms energy: -104.349383 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.290976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629303 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.000 local terms energy: -169.087246 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -607.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495589 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.041 local terms energy: -167.580239 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -599.837318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107645 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.591 local terms energy: -160.298959 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -590.410395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578162 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.122 local terms energy: -169.432489 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -535.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767402 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.257 local terms energy: -142.719531 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -524.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.414234 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.655 local terms energy: -134.689729 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -522.965991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016755 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.775 local terms energy: -136.387447 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -519.962057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484022 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.393 local terms energy: -130.263126 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.729 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -509.938075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362431 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -141.574 Base-Backbone interact. energy: 1.831 local terms energy: -141.479693 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -452.658000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.658000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471216 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -126.296 Base-Backbone interact. energy: -1.055 local terms energy: -128.674028 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -605.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689012 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.000 local terms energy: -168.793544 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.088 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: 171 Temperature: 0.950000 Total energy: -603.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517596 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.006 local terms energy: -163.621321 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -595.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000673 (E_RNA) where: Base-Base interactions energy: -446.741 where: short stacking energy: -179.081 Base-Backbone interact. energy: -0.001 local terms energy: -150.569115 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -581.407669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926225 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.002 local terms energy: -149.606020 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -542.030738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221717 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -153.976 Base-Backbone interact. energy: 0.156 local terms energy: -143.525040 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -37.096 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -527.298315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.298315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480581 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -146.111 Base-Backbone interact. energy: -1.219 local terms energy: -134.388316 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -516.757136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698655 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.488 local terms energy: -138.743505 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 1.942 (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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -502.429067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071465 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -140.124 Base-Backbone interact. energy: 1.904 local terms energy: -120.416728 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -484.644970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.763520 (E_RNA) where: Base-Base interactions energy: -352.613 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.101 local terms energy: -133.251423 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -459.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.189964 (E_RNA) where: Base-Base interactions energy: -346.058 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.307 local terms energy: -122.824690 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 10.007 (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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -620.420412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.420412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534339 (E_RNA) where: Base-Base interactions energy: -452.875 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.017 local terms energy: -167.642370 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -613.959543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.959543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.066664 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -164.054562 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -596.297063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579412 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.000 local terms energy: -152.580237 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -589.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293270 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.117 local terms energy: -151.214583 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.186 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -545.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574578 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.481 local terms energy: -141.269871 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -535.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865185 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -139.926 Base-Backbone interact. energy: 1.914 local terms energy: -149.053446 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 1.785 (S_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: 172 Temperature: 1.200000 Total energy: -506.831911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.392402 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -138.951 Base-Backbone interact. energy: 0.770 local terms energy: -137.721425 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.694 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -517.691720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116782 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -143.348 Base-Backbone interact. energy: 0.181 local terms energy: -120.593403 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.941021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.941021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765396 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.072 local terms energy: -130.610143 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -456.526444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.049820 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -129.547 Base-Backbone interact. energy: 5.067 local terms energy: -114.464433 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735481 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -172.213 Base-Backbone interact. energy: 0.432 local terms energy: -168.118489 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.319859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588762 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.002 local terms energy: -166.615207 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -599.907326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999323 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.001 local terms energy: -152.910010 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -552.426986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742447 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.414 local terms energy: -138.717829 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -40.360 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -576.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.001509 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.001 local terms energy: -146.997449 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -524.447850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718774 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -146.382 Base-Backbone interact. energy: 2.481 local terms energy: -145.850586 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 2.271 (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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -531.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663412 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -145.986 Base-Backbone interact. energy: 3.559 local terms energy: -139.651539 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -504.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146886 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -141.628 Base-Backbone interact. energy: 0.168 local terms energy: -127.643426 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -38.341 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -509.648015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.648015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.109217 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -140.453 Base-Backbone interact. energy: 3.093 local terms energy: -134.772086 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.012 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -461.873836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.137136 (E_RNA) where: Base-Base interactions energy: -354.484 where: short stacking energy: -132.080 Base-Backbone interact. energy: 2.210 local terms energy: -117.863409 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349119 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.000 local terms energy: -164.666532 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -607.173811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387702 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -171.444289 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -597.110266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385072 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.003 local terms energy: -165.345208 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -546.788164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.036710 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -150.029 Base-Backbone interact. energy: 3.329 local terms energy: -142.589001 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -546.429316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.739516 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.344 local terms energy: -146.035981 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -569.256054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475624 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.002 local terms energy: -148.119401 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -522.880206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554768 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.536 local terms energy: -135.802740 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.154 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -516.093100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649000 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -144.930 Base-Backbone interact. energy: 0.533 local terms energy: -128.261129 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -502.929637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.107858 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -137.096 Base-Backbone interact. energy: 0.176 local terms energy: -135.520142 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -446.580070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.580070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.820615 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -129.841 Base-Backbone interact. energy: -1.257 local terms energy: -132.672228 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 15.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.329698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.413941 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.855786 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -597.568597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.568597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716672 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.012 local terms energy: -151.688379 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.148 (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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -602.892468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118132 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.280752 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -545.214376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378243 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.896 local terms energy: -141.073593 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -40.208 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -535.955999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.257630 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -140.820 Base-Backbone interact. energy: 0.174 local terms energy: -143.805352 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -40.516 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612816 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.001 local terms energy: -148.335806 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -528.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137500 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -147.216 Base-Backbone interact. energy: 3.037 local terms energy: -139.123156 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -508.873115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591060 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.840 local terms energy: -136.215063 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -482.160811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.160811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224621 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -126.482 Base-Backbone interact. energy: 0.050 local terms energy: -135.793718 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -466.714185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.142553 (E_RNA) where: Base-Base interactions energy: -357.823 where: short stacking energy: -130.923 Base-Backbone interact. energy: -1.458 local terms energy: -119.861989 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -602.975473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476867 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.335 local terms energy: -168.005159 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -50.442 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -605.916710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.916710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133844 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -177.070 Base-Backbone interact. energy: 0.669 local terms energy: -161.491530 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -602.214822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396089 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.042 local terms energy: -163.613858 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -546.790846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960288 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -152.624 Base-Backbone interact. energy: 3.439 local terms energy: -141.296888 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -41.836 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -573.467866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704407 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.062 local terms energy: -147.837506 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -532.098500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.494283 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.748 local terms energy: -126.738710 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -510.390978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704806 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.434 local terms energy: -131.289990 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -512.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.956438 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -138.176 Base-Backbone interact. energy: 4.309 local terms energy: -133.582101 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.230 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -472.836010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.255392 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.176 local terms energy: -127.201119 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -474.049783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.049783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900649 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.711 local terms energy: -115.899986 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.806854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948077 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.002 local terms energy: -158.561653 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446365 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.123 local terms energy: -167.848722 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -599.103553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.229126 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.010 local terms energy: -162.698528 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.710946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906691 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.045 local terms energy: -159.153482 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -51.209 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -542.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323510 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.817 local terms energy: -143.397023 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -527.488408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300838 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -143.710 Base-Backbone interact. energy: -1.338 local terms energy: -134.834153 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -517.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.852972 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -144.578 Base-Backbone interact. energy: 0.853 local terms energy: -138.089636 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -478.551043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992675 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -141.832 Base-Backbone interact. energy: 2.521 local terms energy: -136.434545 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -509.366829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230283 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -138.172 Base-Backbone interact. energy: 1.438 local terms energy: -137.652100 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -456.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088926 (E_RNA) where: Base-Base interactions energy: -336.677 where: short stacking energy: -132.927 Base-Backbone interact. energy: 0.466 local terms energy: -126.878201 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.960918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304623 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.156 local terms energy: -162.417793 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -603.573956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.573956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973253 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.002 local terms energy: -161.016293 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -589.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047238 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.008 local terms energy: -159.555043 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.200 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -599.718437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983961 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.000 local terms energy: -162.130018 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -546.605117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721693 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.588 local terms energy: -135.996177 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -549.138756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295302 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -156.711 Base-Backbone interact. energy: 3.265 local terms energy: -144.824716 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -43.739 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -530.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932983 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.756 local terms energy: -137.892752 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -473.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998281 (E_RNA) where: Base-Base interactions energy: -364.582 where: short stacking energy: -142.053 Base-Backbone interact. energy: 1.681 local terms energy: -124.097984 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 13.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -487.011401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.356130 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -133.749 Base-Backbone interact. energy: -1.341 local terms energy: -128.637765 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 4.345 (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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -500.280416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.280416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.183574 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -133.788 Base-Backbone interact. energy: 2.407 local terms energy: -128.821300 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.471770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662702 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.123 local terms energy: -171.019059 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.852901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159598 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.877231 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.695189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255771 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.344 local terms energy: -167.729722 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -588.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767390 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.286 local terms energy: -152.903168 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -540.404326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705696 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -151.212 Base-Backbone interact. energy: 2.507 local terms energy: -142.585618 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.935 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -517.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783576 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -145.185 Base-Backbone interact. energy: 0.532 local terms energy: -133.908494 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -528.784604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.784604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408374 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -150.054 Base-Backbone interact. energy: 0.445 local terms energy: -127.649333 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.979 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -472.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178198 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.389 local terms energy: -127.465099 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 11.886 (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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -508.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988090 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.226 local terms energy: -136.654647 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -491.467671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152543 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -145.554 Base-Backbone interact. energy: 1.607 local terms energy: -118.251952 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.685 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.870155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978144 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -166.592255 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -52.243 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.588187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.588187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.884448 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.001 local terms energy: -169.038519 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.264220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447349 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.015 local terms energy: -165.496773 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -599.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124814 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.010 local terms energy: -158.892732 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.058 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: 180 Temperature: 1.100000 Total energy: -542.021060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764825 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.751 local terms energy: -150.149969 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -43.572 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -553.274301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405995 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -149.374 Base-Backbone interact. energy: 6.957 local terms energy: -149.543170 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -505.403617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.403617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449373 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.115 local terms energy: -144.407901 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -521.763580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.763580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107518 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -147.563 Base-Backbone interact. energy: 2.582 local terms energy: -137.319318 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -499.821269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099595 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -139.184 Base-Backbone interact. energy: 1.802 local terms energy: -127.826159 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -497.148347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.508635 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -128.298 Base-Backbone interact. energy: 0.412 local terms energy: -127.516782 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.775621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.775621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896059 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.007 local terms energy: -165.349458 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -610.287971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354566 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.004 local terms energy: -168.767806 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -606.880053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955117 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.007 local terms energy: -167.082374 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.126634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185307 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.007 local terms energy: -164.853348 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.200 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -538.588282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823800 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -147.891 Base-Backbone interact. energy: -1.231 local terms energy: -139.024682 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -517.932904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600512 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.133 local terms energy: -138.231956 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -480.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422168 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -138.171 Base-Backbone interact. energy: -1.244 local terms energy: -138.357307 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -512.766352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.530518 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -144.348 Base-Backbone interact. energy: 1.408 local terms energy: -133.737863 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -518.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413174 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.026 local terms energy: -133.685753 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -486.616970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600175 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -131.818 Base-Backbone interact. energy: 0.273 local terms energy: -133.515761 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -614.022213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298694 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.001 local terms energy: -169.058570 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -606.178354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.178354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206592 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.002 local terms energy: -160.127880 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.566044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624768 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.041 local terms energy: -155.380867 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.535153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626707 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.909887 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.367 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: 182 Temperature: 1.100000 Total energy: -536.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.985960 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -150.047 Base-Backbone interact. energy: 1.163 local terms energy: -128.965905 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -523.004997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.004997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.440369 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -141.841 Base-Backbone interact. energy: 1.399 local terms energy: -132.496797 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -525.086775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531854 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.609 local terms energy: -139.009593 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.184 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: 182 Temperature: 1.250000 Total energy: -480.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.714585 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -132.551 Base-Backbone interact. energy: 2.516 local terms energy: -142.103750 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 10.488 (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: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -505.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596532 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.015 local terms energy: -124.119149 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.551 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -498.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315960 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.443 local terms energy: -135.644608 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -616.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.634636 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.000 local terms energy: -168.918213 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -53.301 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.101007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240790 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.042 local terms energy: -163.352549 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -581.597955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158486 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.293 local terms energy: -151.309959 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -586.160375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591137 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.122 local terms energy: -158.969749 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.979 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -549.843385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285356 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -152.660 Base-Backbone interact. energy: 2.747 local terms energy: -148.314080 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -516.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671269 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -145.271 Base-Backbone interact. energy: 2.045 local terms energy: -139.431100 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -529.233730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.233730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538849 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.080 local terms energy: -136.746328 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -494.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529281 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -137.623 Base-Backbone interact. energy: 4.620 local terms energy: -125.884698 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -477.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771213 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.048 local terms energy: -119.013896 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -494.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446712 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -143.359 Base-Backbone interact. energy: 0.659 local terms energy: -123.611346 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 3.781 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -607.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.879264 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.455191 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.439 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607864 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.002 local terms energy: -161.274431 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.353020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922260 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.002 local terms energy: -160.567055 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -587.248183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545713 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.078 local terms energy: -155.902027 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.299 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -545.295282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863806 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -149.301 Base-Backbone interact. energy: 4.076 local terms energy: -149.704230 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -528.739011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679360 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -146.248 Base-Backbone interact. energy: 0.138 local terms energy: -133.187368 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -496.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145407 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -143.461 Base-Backbone interact. energy: 0.592 local terms energy: -127.065489 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -500.141570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.997422 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -135.600 Base-Backbone interact. energy: 1.528 local terms energy: -133.259724 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 3.856 (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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -486.986863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.986863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683970 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -135.008 Base-Backbone interact. energy: 1.079 local terms energy: -124.017952 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.734 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: 184 Temperature: 1.350000 Total energy: -460.113217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.113217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.369353 (E_RNA) where: Base-Base interactions energy: -341.595 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.800 local terms energy: -124.974136 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.996337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.996337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.156370 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.000 local terms energy: -166.435638 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -51.568 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -608.111123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.222086 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.000 local terms energy: -162.632009 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895593 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -154.516448 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.402 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268543 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.006 local terms energy: -164.361272 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.973 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -540.372596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922826 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -153.310 Base-Backbone interact. energy: 0.105 local terms energy: -141.091489 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -40.468 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -520.129336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426881 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -149.090 Base-Backbone interact. energy: 6.089 local terms energy: -134.749223 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -519.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813769 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.525 local terms energy: -132.974737 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -501.448860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037218 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -141.000 Base-Backbone interact. energy: 3.597 local terms energy: -127.492999 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.125335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.125335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583317 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -133.496 Base-Backbone interact. energy: 6.528 local terms energy: -134.982075 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -448.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105056 (E_RNA) where: Base-Base interactions energy: -330.564 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.230 local terms energy: -131.310815 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.425414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.425414 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.000 local terms energy: -170.861769 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -49.614 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -604.588538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129641 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.007 local terms energy: -163.072823 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.365806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641099 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.127 local terms energy: -154.516315 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.081977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272782 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.002 local terms energy: -156.612165 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -538.136797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556156 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -149.231 Base-Backbone interact. energy: 1.029 local terms energy: -137.907276 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.198 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -528.713541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.713541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338550 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.542 local terms energy: -139.827006 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -526.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.507125 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.477 local terms energy: -136.891825 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -36.417 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: 186 Temperature: 1.250000 Total energy: -501.364176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179481 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -142.071 Base-Backbone interact. energy: 1.158 local terms energy: -117.755042 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 2.815 (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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -462.493345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636142 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -125.427 Base-Backbone interact. energy: 1.103 local terms energy: -129.145390 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -481.135804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.227098 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -137.123 Base-Backbone interact. energy: -1.487 local terms energy: -124.558999 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.986108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123352 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.002 local terms energy: -167.892337 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.040650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162908 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.005 local terms energy: -159.616657 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -592.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503847 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -152.052002 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.700 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -593.484898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883088 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.001 local terms energy: -157.084508 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.887 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -540.331534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644649 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -148.857 Base-Backbone interact. energy: 2.226 local terms energy: -141.562007 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -518.048239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154944 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.335 local terms energy: -131.045251 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -509.571630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343417 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -147.521 Base-Backbone interact. energy: 0.327 local terms energy: -131.288782 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -480.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.410144 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -132.763 Base-Backbone interact. energy: 0.584 local terms energy: -140.520124 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.967073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.963968 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -145.283 Base-Backbone interact. energy: 3.424 local terms energy: -137.165877 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -469.528222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289860 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.234 local terms energy: -113.152380 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -611.031620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148504 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.001 local terms energy: -164.100197 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -606.512701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578913 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.015 local terms energy: -167.235370 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -591.486918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949119 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.001 local terms energy: -159.989270 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -589.440317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076054 (E_RNA) where: Base-Base interactions energy: -436.203 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.041 local terms energy: -153.832334 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.747 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -554.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212691 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -149.504 Base-Backbone interact. energy: 0.473 local terms energy: -141.176041 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -505.407455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.948829 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -136.434 Base-Backbone interact. energy: 3.014 local terms energy: -133.024367 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -37.525 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -482.981677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444255 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -131.100 Base-Backbone interact. energy: 1.868 local terms energy: -127.911478 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 8.463 (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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -494.573911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852822 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -138.325 Base-Backbone interact. energy: -1.574 local terms energy: -141.966742 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -491.824925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707792 (E_RNA) where: Base-Base interactions energy: -360.723 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.543 local terms energy: -131.442037 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -488.342217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159838 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.444 local terms energy: -138.564639 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.818 (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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -618.994883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.994883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079836 (E_RNA) where: Base-Base interactions energy: -448.806 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.156 local terms energy: -170.117715 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -600.634353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745813 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.013 local terms energy: -161.345413 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.314561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466701 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.749530 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -52.140 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.798452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194375 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.562450 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.396 (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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -553.473832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785095 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -154.008 Base-Backbone interact. energy: 2.125 local terms energy: -141.511075 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -504.198114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667899 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -153.142 Base-Backbone interact. energy: 5.998 local terms energy: -141.400660 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -516.716711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435660 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -141.533 Base-Backbone interact. energy: -1.200 local terms energy: -129.265870 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.447 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -504.418180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340584 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.115 local terms energy: -128.270734 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -491.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635567 (E_RNA) where: Base-Base interactions energy: -352.064 where: short stacking energy: -130.670 Base-Backbone interact. energy: 2.279 local terms energy: -143.850361 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.937 (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: 189 Temperature: 1.350000 Total energy: -500.656009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.345226 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -133.160 Base-Backbone interact. energy: 0.015 local terms energy: -130.230907 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -610.697895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855948 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.000 local terms energy: -169.218923 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -594.273083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573272 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.001 local terms energy: -159.222513 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.401 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -586.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321235 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.000 local terms energy: -156.413823 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -597.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215903 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.011 local terms energy: -163.255610 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -547.426815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942986 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -147.366 Base-Backbone interact. energy: 1.859 local terms energy: -149.143233 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -43.091 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -480.397952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.397952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713805 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.881 local terms energy: -126.671529 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -508.802734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367969 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -147.958 Base-Backbone interact. energy: 3.157 local terms energy: -124.715527 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -502.480960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.480960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708229 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.256 local terms energy: -131.497258 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.221406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333437 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -138.529 Base-Backbone interact. energy: 2.157 local terms energy: -126.393383 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -471.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086109 (E_RNA) where: Base-Base interactions energy: -344.426 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.256 local terms energy: -129.404763 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.839515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982523 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.123 local terms energy: -160.591240 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.742 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: 191 Temperature: 0.950000 Total energy: -594.164162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486596 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.002 local terms energy: -156.744293 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -593.672906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795854 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.638359 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -593.987350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151330 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.238 local terms energy: -162.817645 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.838 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -539.129445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693316 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -146.954 Base-Backbone interact. energy: 2.081 local terms energy: -146.824814 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -42.070 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -544.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413047 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -153.821 Base-Backbone interact. energy: 2.541 local terms energy: -137.943564 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -482.832918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637348 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.473 local terms energy: -127.741942 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -491.438860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063577 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.937 local terms energy: -127.463598 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -494.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884014 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.591 local terms energy: -129.339553 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -38.393 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -483.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.511468 (E_RNA) where: Base-Base interactions energy: -346.647 where: short stacking energy: -128.871 Base-Backbone interact. energy: 0.511 local terms energy: -140.374796 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -615.398651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.398651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.618024 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.003 local terms energy: -171.776168 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.737 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.685660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947031 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.042 local terms energy: -162.247050 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.554171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905763 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.002 local terms energy: -165.719542 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -600.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302727 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.005 local terms energy: -160.834298 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.873 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -542.504966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826667 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -146.939 Base-Backbone interact. energy: 4.150 local terms energy: -146.022593 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -521.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079077 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.547 local terms energy: -139.053734 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -504.747622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070466 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -141.245 Base-Backbone interact. energy: 0.492 local terms energy: -129.564025 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -36.097 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -480.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178474 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.868 local terms energy: -126.510340 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -493.177007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.177007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778843 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.092 local terms energy: -132.109778 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 4.602 (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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.337637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.337637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980395 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.600 local terms energy: -123.837148 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -608.455376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503472 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.007 local terms energy: -161.285946 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.554 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: 193 Temperature: 0.950000 Total energy: -603.978488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315609 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -168.798077 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -592.750759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267142 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.001 local terms energy: -157.134284 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416442 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.157 local terms energy: -159.166924 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -529.664316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254338 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -145.531 Base-Backbone interact. energy: 1.665 local terms energy: -131.980912 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -547.857619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592735 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.578 local terms energy: -149.423046 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -495.411397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.815660 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.150 local terms energy: -128.149650 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -498.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090808 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.802 local terms energy: -140.729243 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -474.324002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974838 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -146.289 Base-Backbone interact. energy: 1.347 local terms energy: -127.705894 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 11.651 (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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -463.905461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.905461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413169 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -117.749 Base-Backbone interact. energy: -0.034 local terms energy: -127.966175 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.834980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033115 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.002 local terms energy: -166.518454 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.841 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.266265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.464215 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -167.074736 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -49.569 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: 194 Temperature: 1.000000 Total energy: -590.614074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901254 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.002 local terms energy: -145.990361 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473446 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.000 local terms energy: -166.396044 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -537.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681280 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -145.830 Base-Backbone interact. energy: 2.774 local terms energy: -143.640916 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -531.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217620 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -149.239 Base-Backbone interact. energy: 0.763 local terms energy: -134.419184 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -37.542 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945943 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.448 local terms energy: -122.619173 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -489.000476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.243142 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -140.058 Base-Backbone interact. energy: 1.409 local terms energy: -124.615940 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -467.592623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688792 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -132.956 Base-Backbone interact. energy: 1.784 local terms energy: -133.344267 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 14.096 (S_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: 194 Temperature: 1.350000 Total energy: -471.743730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.743730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345592 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.739 local terms energy: -115.082185 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -33.287 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.602812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806628 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.002 local terms energy: -161.650586 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.885682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935989 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.000 local terms energy: -160.629342 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -598.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607734 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.000 local terms energy: -167.303463 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -591.128902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380956 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.002 local terms energy: -158.206078 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -537.887896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.103401 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -142.583 Base-Backbone interact. energy: 1.445 local terms energy: -139.426287 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -41.534 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -522.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807815 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -134.721 Base-Backbone interact. energy: -1.005 local terms energy: -139.517540 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -529.387739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.387739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350421 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.228 local terms energy: -130.491549 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -476.062556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.062556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793825 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -127.870 Base-Backbone interact. energy: 0.154 local terms energy: -129.984162 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 10.731 (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: 195 Temperature: 1.300000 Total energy: -498.845356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.845356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728349 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -144.709 Base-Backbone interact. energy: 1.462 local terms energy: -136.133135 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -490.076514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527146 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -130.195 Base-Backbone interact. energy: 0.843 local terms energy: -125.391620 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.810 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216999 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -173.090002 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -598.019338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151281 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.009 local terms energy: -158.254339 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.710 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: 196 Temperature: 1.000000 Total energy: -595.765032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980420 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.239 local terms energy: -163.549200 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.821 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -603.272988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311493 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.569 local terms energy: -154.576460 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.065 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -533.151264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.460750 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -152.908 Base-Backbone interact. energy: -1.023 local terms energy: -132.434218 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -39.960 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -533.201721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.325181 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -144.601 Base-Backbone interact. energy: 1.897 local terms energy: -131.267564 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -489.219872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.321060 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -145.892 Base-Backbone interact. energy: 1.700 local terms energy: -133.870991 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627002 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.742 local terms energy: -134.069531 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.471234 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.603 local terms energy: -121.230521 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 5.842 (S_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: 196 Temperature: 1.350000 Total energy: -491.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203192 (E_RNA) where: Base-Base interactions energy: -368.589 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.798 local terms energy: -123.815839 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 1.214 (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: 197 Temperature: 0.900000 Total energy: -609.025173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290764 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.685770 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.513 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -593.972674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077219 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.122 local terms energy: -155.757468 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944732 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.002 local terms energy: -164.391790 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.222096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300252 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -154.736463 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.835 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -523.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119838 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.765 local terms energy: -142.022081 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.544744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896278 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -145.525 Base-Backbone interact. energy: 1.002 local terms energy: -131.615866 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -494.745463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.327790 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -146.007 Base-Backbone interact. energy: 1.706 local terms energy: -137.323143 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -497.698520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.698520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350425 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -146.909 Base-Backbone interact. energy: 2.560 local terms energy: -113.893233 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -34.031 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -491.043785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.783520 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -140.259 Base-Backbone interact. energy: 0.164 local terms energy: -122.939779 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.343 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -475.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.275037 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -130.219 Base-Backbone interact. energy: 0.687 local terms energy: -130.373024 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436154 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.799510 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -49.439 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -603.412635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121639 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -163.034807 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.236 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571934 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.004 local terms energy: -156.765337 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -598.669233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881783 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.001 local terms energy: -159.177496 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.641 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -546.581627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.727556 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -148.953 Base-Backbone interact. energy: 1.447 local terms energy: -145.793914 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -523.416200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.885667 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.063 local terms energy: -143.562671 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -508.652472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319675 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.621 local terms energy: -131.864007 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -479.607575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793390 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.184 local terms energy: -128.263057 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -491.776281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748305 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.262 local terms energy: -127.316910 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -477.928848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.928848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342755 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.068 local terms energy: -122.773647 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.414 (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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.953533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256718 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.007 local terms energy: -167.051205 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.287 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -610.313827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501089 (E_RNA) where: Base-Base interactions energy: -448.671 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.829462 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.986196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144570 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.004 local terms energy: -159.022774 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.231 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.901112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243097 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.001 local terms energy: -149.433151 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -538.350577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513100 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.079 local terms energy: -136.143036 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -524.310465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995271 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -142.725 Base-Backbone interact. energy: 0.435 local terms energy: -153.754571 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -528.200732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.591893 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -146.941 Base-Backbone interact. energy: 0.127 local terms energy: -131.593178 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -36.448 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -488.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543145 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -147.274 Base-Backbone interact. energy: 0.733 local terms energy: -140.666220 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -490.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.231105 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -137.691 Base-Backbone interact. energy: 2.581 local terms energy: -130.905350 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -485.501357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796502 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -133.585 Base-Backbone interact. energy: 2.329 local terms energy: -123.412183 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.241941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332435 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.001 local terms energy: -165.481517 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -594.722809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860488 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.005 local terms energy: -153.098798 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.138 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.435301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965992 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.043 local terms energy: -156.204247 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.964661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304510 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.003 local terms energy: -145.996136 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -538.562976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.946894 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -151.569 Base-Backbone interact. energy: 2.290 local terms energy: -146.209010 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -518.904916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.904916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332584 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -140.915 Base-Backbone interact. energy: 4.237 local terms energy: -149.646278 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -496.377955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.377955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.865802 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -140.073 Base-Backbone interact. energy: 0.099 local terms energy: -131.938110 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 12.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -515.021190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.021190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608108 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.275 local terms energy: -130.054729 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -506.819939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.436131 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.358 local terms energy: -134.339127 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -494.772362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.772362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068320 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -138.754 Base-Backbone interact. energy: 1.461 local terms energy: -121.124266 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045837 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.000 local terms energy: -170.056976 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.962013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253568 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.009 local terms energy: -162.795182 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.561740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689203 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.044 local terms energy: -152.830306 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924631 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.006 local terms energy: -159.935818 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -534.090412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.090412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853431 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -145.338 Base-Backbone interact. energy: 1.204 local terms energy: -145.018893 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.692 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -522.422419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944981 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -138.354 Base-Backbone interact. energy: -1.713 local terms energy: -141.878408 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.658 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -484.716269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220848 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.604 local terms energy: -134.629521 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 10.505 (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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -522.376230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.376230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807171 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -141.565 Base-Backbone interact. energy: 0.733 local terms energy: -142.169322 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -498.120897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.120897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900840 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -138.603 Base-Backbone interact. energy: 0.912 local terms energy: -136.764120 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -510.044523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505135 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -142.231 Base-Backbone interact. energy: 0.273 local terms energy: -119.816042 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -37.084 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616530 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.292 local terms energy: -167.877381 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -52.532 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189953 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.000 local terms energy: -164.004232 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.252 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.060811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.060811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.213529 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.574680 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -583.693968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088564 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.001 local terms energy: -149.904937 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.691 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.621199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246428 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.109 local terms energy: -156.565154 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -529.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223074 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -137.166 Base-Backbone interact. energy: 0.505 local terms energy: -144.929807 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -527.494958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492026 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.791 local terms energy: -131.229475 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -468.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836947 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.226 local terms energy: -137.916370 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -521.376213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711491 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.816 local terms energy: -125.364354 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -475.870775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.889507 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -138.680 Base-Backbone interact. energy: 0.035 local terms energy: -112.729991 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 2.019 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -619.193458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.193458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267818 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.007 local terms energy: -167.218939 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.267214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.267214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418722 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.001 local terms energy: -158.298136 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.557 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923788 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.886314 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863947 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.002 local terms energy: -151.835041 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.403 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -539.136284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807162 (E_RNA) where: Base-Base interactions energy: -394.336 where: short stacking energy: -149.780 Base-Backbone interact. energy: 0.278 local terms energy: -145.806552 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -528.055229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176355 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.756 local terms energy: -139.888394 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -38.119 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -506.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105842 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.189 local terms energy: -130.046722 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -524.550851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.647426 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -153.355 Base-Backbone interact. energy: 0.242 local terms energy: -122.688818 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -483.295837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.295837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.151079 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.310 local terms energy: -132.364609 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -493.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.157861 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.488 local terms energy: -135.667767 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -37.791 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.761894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.761894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900051 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -178.256 Base-Backbone interact. energy: -0.003 local terms energy: -162.887771 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.633 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: 204 Temperature: 0.950000 Total energy: -607.290285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578055 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.000 local terms energy: -164.128798 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -606.071503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375948 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.008 local terms energy: -165.851552 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -603.486284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186413 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.001 local terms energy: -158.723522 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.894 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -548.166679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409694 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.629 local terms energy: -133.268701 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -526.938281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458533 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -142.577 Base-Backbone interact. energy: 0.888 local terms energy: -138.019244 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.043 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -535.224439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726677 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -155.036 Base-Backbone interact. energy: 1.642 local terms energy: -136.869070 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -512.329813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855043 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -145.132 Base-Backbone interact. energy: -1.161 local terms energy: -117.917649 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -491.529012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284778 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -133.078 Base-Backbone interact. energy: 2.265 local terms energy: -132.073826 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -465.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501224 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -130.519 Base-Backbone interact. energy: 0.026 local terms energy: -129.250817 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 14.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -610.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659661 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.000 local terms energy: -169.601923 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.407982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674929 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.045 local terms energy: -159.804601 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.158 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -598.192832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491736 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.162 local terms energy: -170.698854 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -589.134005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685067 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.002 local terms energy: -169.480491 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -51.597 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370938 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -151.269 Base-Backbone interact. energy: 4.496 local terms energy: -151.616092 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -554.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.611985 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -162.836 Base-Backbone interact. energy: 1.961 local terms energy: -139.969911 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -511.128478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.967701 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -128.320 Base-Backbone interact. energy: -2.170 local terms energy: -138.794155 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -507.457673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.457673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.241887 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.839 local terms energy: -138.291130 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -477.722655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.136239 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -123.915 Base-Backbone interact. energy: 1.212 local terms energy: -117.961042 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -449.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.766248 (E_RNA) where: Base-Base interactions energy: -338.184 where: short stacking energy: -129.889 Base-Backbone interact. energy: 2.243 local terms energy: -125.035975 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -603.638230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953133 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.174 local terms energy: -158.229126 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -612.342300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355552 (E_RNA) where: Base-Base interactions energy: -448.332 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.164 local terms energy: -164.177905 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.502793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796014 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.566605 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.283 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -582.663389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927213 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.632 local terms energy: -156.262552 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -538.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908413 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.402 local terms energy: -138.421893 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -553.496761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587026 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -156.290 Base-Backbone interact. energy: 1.155 local terms energy: -133.788577 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -517.278046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657063 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -142.582 Base-Backbone interact. energy: 2.118 local terms energy: -144.869953 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.929 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -512.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858746 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -148.011 Base-Backbone interact. energy: 3.940 local terms energy: -131.198712 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -39.327 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -467.945979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.945979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.403259 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -134.431 Base-Backbone interact. energy: 1.655 local terms energy: -138.705937 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 11.457 (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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.628631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.943555 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -136.248 Base-Backbone interact. energy: 0.075 local terms energy: -124.584791 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -604.896668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064066 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.004 local terms energy: -164.677164 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.945 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.897465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339335 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -165.531388 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990791 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.000 local terms energy: -163.328926 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -586.479720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625356 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.000 local terms energy: -153.914238 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -542.654227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932532 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.017 local terms energy: -134.309978 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.825 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -516.686675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382801 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -146.679 Base-Backbone interact. energy: 0.223 local terms energy: -134.284136 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 4.696 (S_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: 207 Temperature: 1.200000 Total energy: -548.392954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991797 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -152.497 Base-Backbone interact. energy: 0.911 local terms energy: -145.843010 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -506.321349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.321349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025569 (E_RNA) where: Base-Base interactions energy: -380.997 where: short stacking energy: -141.037 Base-Backbone interact. energy: 1.568 local terms energy: -128.597267 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.333516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.333516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.243715 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -139.058 Base-Backbone interact. energy: 0.922 local terms energy: -129.944469 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -485.969111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185294 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -140.172 Base-Backbone interact. energy: 0.580 local terms energy: -133.648856 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -612.947504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.305208 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.172 local terms energy: -169.223759 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -595.884013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043300 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.014 local terms energy: -154.616173 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142540 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.757782 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.407682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766519 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.000 local terms energy: -158.048671 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -537.383777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.247091 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.076 local terms energy: -140.687278 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -528.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390286 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -148.488 Base-Backbone interact. energy: -1.133 local terms energy: -138.850074 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 5.779 (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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -526.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007550 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -143.629 Base-Backbone interact. energy: 0.031 local terms energy: -137.238738 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -538.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461855 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.425 local terms energy: -138.918140 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133210 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -140.269 Base-Backbone interact. energy: 0.291 local terms energy: -123.707650 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -448.719935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.719935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.612187 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -129.655 Base-Backbone interact. energy: 0.861 local terms energy: -123.268723 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -612.928700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.928700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.995489 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.001 local terms energy: -166.395401 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -51.324 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824023 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.157 local terms energy: -160.769621 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -594.838331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156131 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.000 local terms energy: -166.364291 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.273 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.224419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448142 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.002 local terms energy: -156.283379 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -541.472054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498605 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -148.067 Base-Backbone interact. energy: 1.462 local terms energy: -143.313471 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.837 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -521.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097472 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.628 local terms energy: -127.148339 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.887 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -529.491294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585480 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -140.391 Base-Backbone interact. energy: 1.300 local terms energy: -138.089796 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -528.812516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092993 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -144.524 Base-Backbone interact. energy: 0.372 local terms energy: -138.466742 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -39.782 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -492.034267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305777 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -139.406 Base-Backbone interact. energy: 3.413 local terms energy: -125.342130 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -35.765 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -449.913743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.366741 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -127.535 Base-Backbone interact. energy: 0.101 local terms energy: -127.966637 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -608.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592629 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.001 local terms energy: -165.568407 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.023 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -614.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333687 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.157 local terms energy: -172.753942 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -591.856795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167239 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.002 local terms energy: -156.325328 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -52.558 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: 210 Temperature: 1.050000 Total energy: -598.810317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986765 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.124 local terms energy: -166.443811 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -549.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581115 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -153.630 Base-Backbone interact. energy: 3.057 local terms energy: -148.849528 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -523.394416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193033 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.873 local terms energy: -144.300170 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -536.383334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549942 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.065 local terms energy: -134.549478 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.722748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.722748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281418 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -152.215 Base-Backbone interact. energy: 0.231 local terms energy: -125.256519 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -507.926003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.926003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350839 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.292 local terms energy: -135.895838 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -444.860618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.153042 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.084 local terms energy: -116.580546 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 13.292 (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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -615.143893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.143893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336695 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.290 local terms energy: -169.529574 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.255 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.248782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872677 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.002 local terms energy: -158.077756 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.234 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -592.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978735 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.002 local terms energy: -156.141478 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -555.041904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202221 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.914 local terms energy: -147.058041 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -43.156 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: 211 Temperature: 1.100000 Total energy: -577.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190688 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.000 local terms energy: -157.076904 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -528.897899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.897899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432765 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.145 local terms energy: -143.942059 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -41.558 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -552.558276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120869 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -157.059 Base-Backbone interact. energy: 1.237 local terms energy: -140.338614 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -40.573 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -517.323915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.877666 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -150.493 Base-Backbone interact. energy: 2.001 local terms energy: -115.036766 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.149 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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -505.016705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906291 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -143.868 Base-Backbone interact. energy: 1.431 local terms energy: -129.426423 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -453.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.683091 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -126.193 Base-Backbone interact. energy: 1.230 local terms energy: -121.061202 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.890824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175771 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.005 local terms energy: -160.725467 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.258 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.647484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768362 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.001 local terms energy: -155.939061 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -596.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197156 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.004 local terms energy: -166.324101 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -49.982 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -554.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253536 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -152.231 Base-Backbone interact. energy: 4.042 local terms energy: -146.127552 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -579.964390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061345 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.869 local terms energy: -154.201350 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -533.359992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.359992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.403201 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -152.299 Base-Backbone interact. energy: 1.847 local terms energy: -148.564103 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -545.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640097 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.118 local terms energy: -142.230077 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -520.755578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418351 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -145.192 Base-Backbone interact. energy: 1.605 local terms energy: -133.836914 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -511.499953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180695 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -143.446 Base-Backbone interact. energy: 0.244 local terms energy: -122.583461 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -471.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441766 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -135.349 Base-Backbone interact. energy: 1.177 local terms energy: -128.442182 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192272 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.007 local terms energy: -156.164191 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.807478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139839 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.362 local terms energy: -157.654423 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.856 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149415 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.010 local terms energy: -163.170427 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.707 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152826 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.124 local terms energy: -148.215802 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -539.148346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.148346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487828 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -148.454 Base-Backbone interact. energy: 0.373 local terms energy: -132.944654 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -545.812088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219073 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.042 local terms energy: -144.530868 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -515.526725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145799 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -142.549 Base-Backbone interact. energy: 1.009 local terms energy: -127.074560 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.540 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -509.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066008 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -139.900 Base-Backbone interact. energy: -1.303 local terms energy: -124.637308 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -510.776851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.433306 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -132.932 Base-Backbone interact. energy: 3.659 local terms energy: -145.730883 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -444.317551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.317551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441142 (E_RNA) where: Base-Base interactions energy: -332.024 where: short stacking energy: -124.518 Base-Backbone interact. energy: 0.273 local terms energy: -127.689387 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -37.750 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -608.416994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.416994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732333 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.163 local terms energy: -167.919239 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.517128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850946 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -166.804885 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.939166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292131 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.012 local terms energy: -164.247583 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.138 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: 214 Temperature: 1.050000 Total energy: -594.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391027 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.001 local terms energy: -154.722349 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -555.759167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058132 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.008 local terms energy: -143.781987 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -535.480593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.379353 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -145.532 Base-Backbone interact. energy: 2.983 local terms energy: -137.017414 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -512.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001301 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.287 local terms energy: -131.319612 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -516.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481344 (E_RNA) where: Base-Base interactions energy: -387.022 where: short stacking energy: -143.954 Base-Backbone interact. energy: 1.014 local terms energy: -130.473301 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -41.099 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -505.907924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.480645 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.304 local terms energy: -140.049877 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -418.019341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.019341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.458129 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.270 local terms energy: -118.031874 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.377650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636851 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.005 local terms energy: -160.522726 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -51.874 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: 215 Temperature: 0.950000 Total energy: -601.070113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189704 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.157 local terms energy: -162.273633 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -583.487169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775873 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.007 local terms energy: -156.015927 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374826 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -150.776948 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -556.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294540 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -159.497 Base-Backbone interact. energy: 0.042 local terms energy: -147.795680 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -516.777425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031901 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -139.574 Base-Backbone interact. energy: -1.000 local terms energy: -136.651500 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -529.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442244 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -145.278 Base-Backbone interact. energy: -1.475 local terms energy: -143.818475 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -506.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999858 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.189 local terms energy: -129.511864 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -505.329055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729439 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -136.276 Base-Backbone interact. energy: 3.514 local terms energy: -129.887751 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -37.859 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: 215 Temperature: 1.350000 Total energy: -433.810116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.810116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.714938 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -126.498 Base-Backbone interact. energy: 3.725 local terms energy: -115.669009 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 12.905 (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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.695805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813183 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.008 local terms energy: -161.247315 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.861950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088991 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -163.542794 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.498928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727178 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -153.768879 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -583.919207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220260 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.753551 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.964015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170276 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.003 local terms energy: -155.615563 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.386 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: 216 Temperature: 1.150000 Total energy: -516.026367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.026367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.004097 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -141.886 Base-Backbone interact. energy: 0.594 local terms energy: -134.720498 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -541.626224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387741 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -149.085 Base-Backbone interact. energy: 0.754 local terms energy: -142.471768 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.818 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -517.109317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.742234 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.063 local terms energy: -137.990059 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -41.980 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -508.357765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944385 (E_RNA) where: Base-Base interactions energy: -376.207 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.085 local terms energy: -133.652840 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -477.447654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215122 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -141.482 Base-Backbone interact. energy: 0.652 local terms energy: -129.956836 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 11.767 (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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -611.768483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.768483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886908 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.002 local terms energy: -167.806124 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.082 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -606.300620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557230 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.156 local terms energy: -164.675956 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.703031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866063 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.591 local terms energy: -162.359515 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -597.099637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285094 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -160.622897 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -583.044419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136649 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.290 local terms energy: -155.376465 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.591 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -528.930486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.930486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.941320 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -140.142 Base-Backbone interact. energy: 0.343 local terms energy: -137.991230 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.678782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.678782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713634 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -153.799 Base-Backbone interact. energy: 0.103 local terms energy: -129.940127 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -530.259023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.681822 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -148.537 Base-Backbone interact. energy: -1.835 local terms energy: -142.395586 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.300024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490484 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.094 local terms energy: -114.620010 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -475.319221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.809264 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.046 local terms energy: -129.165221 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.897801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038145 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.001 local terms energy: -167.884753 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -602.476356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600458 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.000 local terms energy: -162.210385 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.867417 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.585151 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.442409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.611334 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -148.557400 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -583.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487083 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.002 local terms energy: -149.707289 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -526.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134108 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -133.044 Base-Backbone interact. energy: 2.601 local terms energy: -141.111393 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.985 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -512.099194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.341474 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.104 local terms energy: -142.044616 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -517.238875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046712 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -140.118 Base-Backbone interact. energy: 0.536 local terms energy: -144.530287 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -468.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.069070 (E_RNA) where: Base-Base interactions energy: -350.200 where: short stacking energy: -128.448 Base-Backbone interact. energy: 2.791 local terms energy: -137.403036 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -478.220805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772055 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.167 local terms energy: -109.205417 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850765 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.000 local terms energy: -171.805350 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.285 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: 219 Temperature: 0.950000 Total energy: -608.383408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633009 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.003 local terms energy: -172.286489 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.540523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836539 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.003 local terms energy: -156.741559 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.526 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -597.078304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236615 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.729882 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -579.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818764 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.415 local terms energy: -159.278493 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -523.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.989626 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -140.034 Base-Backbone interact. energy: 2.567 local terms energy: -152.433131 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -515.848754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.211997 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -147.586 Base-Backbone interact. energy: 0.092 local terms energy: -122.469380 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -38.794 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -502.675111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.580962 (E_RNA) where: Base-Base interactions energy: -364.727 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.098 local terms energy: -139.756185 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -476.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.286825 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -139.533 Base-Backbone interact. energy: 1.319 local terms energy: -129.434407 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 11.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -502.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.518153 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -141.335 Base-Backbone interact. energy: 3.554 local terms energy: -134.533748 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383172 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.909616 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.675890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282853 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.000 local terms energy: -163.594164 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.770 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -603.909344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390338 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.043 local terms energy: -171.417532 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -593.209597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526481 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.003 local terms energy: -154.405099 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -585.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537099 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.007 local terms energy: -152.517332 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -522.231346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.516729 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.850 local terms energy: -136.977461 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -532.147476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487518 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -140.870 Base-Backbone interact. energy: 4.689 local terms energy: -141.654976 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -509.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.304550 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.430 local terms energy: -118.989579 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -502.926020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730693 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -135.032 Base-Backbone interact. energy: 2.132 local terms energy: -131.255931 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -457.490626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.490626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.775652 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -137.428 Base-Backbone interact. energy: 1.245 local terms energy: -122.883560 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.516071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.516071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677708 (E_RNA) where: Base-Base interactions energy: -446.022 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.001 local terms energy: -166.654224 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -52.218 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -608.902039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293309 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -174.170200 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.509 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859863 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.003 local terms energy: -145.364962 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.708783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.831852 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.003 local terms energy: -157.578128 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -572.606386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763406 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.023 local terms energy: -137.898044 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -520.156908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.515520 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -146.016 Base-Backbone interact. energy: 5.725 local terms energy: -142.519024 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -499.604688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.974973 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.733 local terms energy: -125.755889 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -496.510192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.973639 (E_RNA) where: Base-Base interactions energy: -365.843 where: short stacking energy: -132.046 Base-Backbone interact. energy: 0.697 local terms energy: -131.827608 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.414 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -501.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.017003 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.201 local terms energy: -129.945307 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -440.896143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.896143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014644 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -117.847 Base-Backbone interact. energy: 4.784 local terms energy: -122.043311 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.367634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498998 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.002 local terms energy: -164.889364 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.612808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797390 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.002 local terms energy: -160.409402 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.747 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.329555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509708 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.004 local terms energy: -159.258478 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -582.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393059 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -156.698357 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -577.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653909 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.123 local terms energy: -149.322897 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -532.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549965 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -152.198 Base-Backbone interact. energy: 1.014 local terms energy: -128.094635 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 2.278 (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: 222 Temperature: 1.200000 Total energy: -498.234706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706165 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.495 local terms energy: -135.162807 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.303773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.999208 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -136.474 Base-Backbone interact. energy: 0.040 local terms energy: -137.454973 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -459.174872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.174872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.758850 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.292 local terms energy: -127.118734 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 13.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -463.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.556314 (E_RNA) where: Base-Base interactions energy: -346.088 where: short stacking energy: -124.725 Base-Backbone interact. energy: 0.872 local terms energy: -119.340671 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.155 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.110742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355431 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.003 local terms energy: -166.804234 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -603.375567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477707 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.000 local terms energy: -164.721319 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.209 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.679617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993632 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.554206 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.967 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -587.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438898 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.290 local terms energy: -151.819365 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -46.949 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -574.941678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145841 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.005 local terms energy: -156.123947 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.552 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -510.628927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.628927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073920 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.372 local terms energy: -130.299322 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -501.915408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.915408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418420 (E_RNA) where: Base-Base interactions energy: -368.954 where: short stacking energy: -136.080 Base-Backbone interact. energy: -1.212 local terms energy: -137.251874 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -470.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154172 (E_RNA) where: Base-Base interactions energy: -366.112 where: short stacking energy: -138.160 Base-Backbone interact. energy: 3.263 local terms energy: -117.305167 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -475.429823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343716 (E_RNA) where: Base-Base interactions energy: -343.887 where: short stacking energy: -124.946 Base-Backbone interact. energy: -1.228 local terms energy: -135.125061 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -477.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430069 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.238 local terms energy: -131.071742 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 6.627 (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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.430585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552108 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.005 local terms energy: -168.731114 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041033 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -158.037921 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -50.751 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: 224 Temperature: 1.000000 Total energy: -597.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604976 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.002 local terms energy: -160.334909 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -586.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006452 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.000 local terms energy: -157.504648 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -578.803562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953497 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.040 local terms energy: -149.763600 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -520.504326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311224 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.204 local terms energy: -138.404561 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -514.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131524 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -136.688 Base-Backbone interact. energy: 1.169 local terms energy: -136.369155 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -467.844697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748020 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -141.480 Base-Backbone interact. energy: 0.768 local terms energy: -127.041598 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -471.215098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.215098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495488 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.037 local terms energy: -129.473611 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 8.280 (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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -486.682331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.956718 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -130.019 Base-Backbone interact. energy: 0.922 local terms energy: -124.241197 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.274 (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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -608.491042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842034 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.628 local terms energy: -169.400529 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -591.758413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962911 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.001 local terms energy: -152.053660 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.139269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397526 (E_RNA) where: Base-Base interactions energy: -450.728 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.578 local terms energy: -148.091655 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.151 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: 225 Temperature: 1.050000 Total energy: -592.493704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722611 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.238 local terms energy: -160.589926 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -51.190 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.773095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115318 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -145.016818 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.095 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -536.673734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.673734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229110 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.625 local terms energy: -140.960701 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -514.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917378 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -136.420 Base-Backbone interact. energy: -1.510 local terms energy: -129.522448 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -41.796 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -495.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233443 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -135.967 Base-Backbone interact. energy: 0.986 local terms energy: -119.588803 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -463.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540317 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -129.836 Base-Backbone interact. energy: 1.174 local terms energy: -132.344624 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.289000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.289000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166534 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -134.828 Base-Backbone interact. energy: -1.292 local terms energy: -124.644902 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. 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: -602.521422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589557 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.002 local terms energy: -159.581452 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -598.150333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704397 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.020478 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -51.129 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -611.019821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.019821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258244 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.001 local terms energy: -169.920110 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.695881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023726 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.042 local terms energy: -152.872993 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -538.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120368 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -148.486 Base-Backbone interact. energy: -1.112 local terms energy: -142.945822 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -41.279 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -568.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178266 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.006 local terms energy: -143.147829 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -47.860 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -517.626171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.626171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820651 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -138.638 Base-Backbone interact. energy: 2.353 local terms energy: -139.714951 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -488.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459230 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -135.346 Base-Backbone interact. energy: -1.130 local terms energy: -119.550964 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -516.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582599 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.959 local terms energy: -138.520968 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -457.561567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.561567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213334 (E_RNA) where: Base-Base interactions energy: -341.391 where: short stacking energy: -133.348 Base-Backbone interact. energy: 1.012 local terms energy: -130.833701 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 13.652 (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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.708325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816463 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.044 local terms energy: -159.853077 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.561027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965684 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.576 local terms energy: -164.815518 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -596.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262398 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.005 local terms energy: -160.860910 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387035 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.004 local terms energy: -165.446963 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -530.870379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532804 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -148.315 Base-Backbone interact. energy: -1.359 local terms energy: -133.365065 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.061 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -521.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820311 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -133.835 Base-Backbone interact. energy: 0.712 local terms energy: -128.577740 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -556.373297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778266 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.404 local terms energy: -139.190336 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -45.424 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -524.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851139 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.198 local terms energy: -135.724309 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.379 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -485.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305140 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.458 local terms energy: -122.028970 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -448.619560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837876 (E_RNA) where: Base-Base interactions energy: -321.496 where: short stacking energy: -126.741 Base-Backbone interact. energy: 0.375 local terms energy: -141.716438 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 14.218 (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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -615.638472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.960688 (E_RNA) where: Base-Base interactions energy: -452.355 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.000 local terms energy: -163.604952 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -46.297 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.563162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918269 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -174.792 Base-Backbone interact. energy: -0.001 local terms energy: -168.514405 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.355 (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: 228 Temperature: 1.000000 Total energy: -604.496396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955859 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.434015 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -578.012877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261151 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.007 local terms energy: -147.081068 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.362 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -545.759506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629840 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -151.628 Base-Backbone interact. energy: 3.409 local terms energy: -140.668286 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -516.926503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.791489 (E_RNA) where: Base-Base interactions energy: -381.156 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.352 local terms energy: -137.283913 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.613 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -556.252138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655584 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.009 local terms energy: -134.678166 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -524.794708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608488 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -141.059 Base-Backbone interact. energy: 2.061 local terms energy: -138.936871 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -454.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.257791 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -127.271 Base-Backbone interact. energy: 5.212 local terms energy: -130.390411 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -496.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.944050 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -130.708 Base-Backbone interact. energy: 1.999 local terms energy: -133.451284 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.376210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.467285 (E_RNA) where: Base-Base interactions energy: -447.993 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.473745 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.172322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213630 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -167.443011 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.357187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532018 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.000 local terms energy: -153.279040 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.175 (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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236642 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.006 local terms energy: -158.683718 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -524.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.770960 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -146.867 Base-Backbone interact. energy: 0.621 local terms energy: -127.376046 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -569.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753620 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.351114 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -514.849269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118699 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.218 local terms energy: -128.934543 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -535.024670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365074 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -147.897 Base-Backbone interact. energy: 0.879 local terms energy: -141.095067 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -438.348198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.348198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.134448 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.162 local terms energy: -119.276309 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -505.770885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.770885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.105228 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -141.673 Base-Backbone interact. energy: 0.259 local terms energy: -128.926532 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.443444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561751 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.321 local terms energy: -166.757200 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.818 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: 230 Temperature: 0.950000 Total energy: -598.165039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649663 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.000 local terms energy: -161.156216 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.492 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -602.561040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982229 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.000 local terms energy: -166.918591 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -591.856163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127702 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.003 local terms energy: -157.069573 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.971702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071308 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -145.280075 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -518.938427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.938427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833868 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.339 local terms energy: -145.878528 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.258516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047284 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -135.323 Base-Backbone interact. energy: 2.034 local terms energy: -137.778145 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -506.673549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.522375 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.798 local terms energy: -143.267605 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -42.256 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -497.183741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757451 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.249 local terms energy: -130.930983 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -451.424908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.424908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254537 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.535 local terms energy: -120.825889 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819611 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.000 local terms energy: -171.294804 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.134827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415248 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.002 local terms energy: -163.055431 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.313 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -598.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900958 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.003 local terms energy: -167.586073 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -589.215488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718390 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.010 local terms energy: -146.323763 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.285 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.964743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171096 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.934686 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -526.805923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262434 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -144.897 Base-Backbone interact. energy: -1.298 local terms energy: -133.211667 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.753 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -532.686909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035368 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -141.463 Base-Backbone interact. energy: -1.413 local terms energy: -151.147682 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -529.958853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522943 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -143.541 Base-Backbone interact. energy: 1.018 local terms energy: -137.722258 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.678 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -494.000898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931833 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.235 local terms energy: -127.779498 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -473.076139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.076139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198879 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.028 local terms energy: -141.105894 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -607.403264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305226 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.528 local terms energy: -168.841343 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.400 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -598.464069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738622 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.000 local terms energy: -161.143395 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -52.675 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.631462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945317 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -156.230857 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -591.440923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644247 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.002 local terms energy: -152.125462 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.002708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693907 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.008 local terms energy: -149.339242 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -521.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330411 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -148.395 Base-Backbone interact. energy: 0.857 local terms energy: -129.779846 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -539.752685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326069 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -148.650 Base-Backbone interact. energy: 0.776 local terms energy: -144.108340 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -522.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059932 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.903 local terms energy: -139.383107 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -36.673 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -501.073656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212546 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -146.269 Base-Backbone interact. energy: 1.723 local terms energy: -124.328785 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -450.292354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.292354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.843228 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.970 local terms energy: -125.211306 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.892852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.100972 (E_RNA) where: Base-Base interactions energy: -450.300 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.122 local terms energy: -163.678869 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854310 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.011 local terms energy: -160.362012 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -592.454675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795823 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.413 local terms energy: -158.364207 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -592.451618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271431 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.006 local terms energy: -162.649206 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.820 (S_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: 233 Temperature: 1.100000 Total energy: -585.397695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481878 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -167.638 Base-Backbone interact. energy: 0.048 local terms energy: -150.622704 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -540.470672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.470672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138206 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -147.914 Base-Backbone interact. energy: 6.431 local terms energy: -147.309995 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -523.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088023 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -142.272 Base-Backbone interact. energy: -1.752 local terms energy: -135.472050 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -520.614119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552196 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.014 local terms energy: -130.344010 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -484.976635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.309119 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -132.706 Base-Backbone interact. energy: 1.468 local terms energy: -130.252008 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -450.865052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.865052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.989829 (E_RNA) where: Base-Base interactions energy: -336.170 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.261 local terms energy: -123.803200 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.709161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017760 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.003 local terms energy: -160.857926 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.325263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548621 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.211345 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.023 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -584.049707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183618 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.047 local terms energy: -154.760407 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -598.980627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.980627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074725 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.578 local terms energy: -158.761110 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -587.088784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175081 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.011 local terms energy: -161.547444 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -536.285662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391870 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.751 local terms energy: -134.592244 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -539.007539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243356 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.202 local terms energy: -140.622445 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -495.318927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.933978 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -141.784 Base-Backbone interact. energy: -1.008 local terms energy: -134.588063 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -494.336376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.669788 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -134.405 Base-Backbone interact. energy: 1.132 local terms energy: -120.654325 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -445.344740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.344740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396951 (E_RNA) where: Base-Base interactions energy: -331.012 where: short stacking energy: -117.809 Base-Backbone interact. energy: 1.984 local terms energy: -132.492330 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.000096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.206791 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.054991 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.404068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482825 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.003 local terms energy: -166.490596 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.617 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: 235 Temperature: 1.000000 Total energy: -592.391973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668449 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.069 local terms energy: -163.688799 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.976594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229794 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.280 local terms energy: -157.143766 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -579.020800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225531 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -150.789593 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -541.788459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075350 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -149.172 Base-Backbone interact. energy: 1.441 local terms energy: -146.851201 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -546.718971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469288 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.960 local terms energy: -142.229503 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.826 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -505.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.934782 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.326 local terms energy: -126.378773 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.345 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -480.988669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612867 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.846 local terms energy: -109.427669 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -456.071197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.934103 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.131 local terms energy: -126.069892 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -597.811362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151972 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.002 local terms energy: -157.028038 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189641 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.043 local terms energy: -157.740718 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.485311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173052 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -156.938477 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.160 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.634841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924780 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.002 local terms energy: -160.829949 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.417 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -572.907490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116854 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.007 local terms energy: -151.620367 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.123219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.123219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434768 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.043 local terms energy: -144.953926 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -504.947854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.947854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031294 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -144.136 Base-Backbone interact. energy: 3.532 local terms energy: -134.578777 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -503.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.976363 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.111 local terms energy: -136.860433 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 3.498 (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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -455.362953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.362953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752195 (E_RNA) where: Base-Base interactions energy: -336.496 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.209 local terms energy: -131.047646 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 12.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -465.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630420 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -131.587 Base-Backbone interact. energy: 1.534 local terms energy: -108.865891 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.625351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.818864 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.874492 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592102 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -159.704917 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.288 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: 237 Temperature: 1.000000 Total energy: -598.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127798 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.584250 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.729 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -587.305271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354365 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.124 local terms energy: -152.672744 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.464812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474545 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.043 local terms energy: -156.837338 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.671 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -552.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736287 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.019 local terms energy: -144.532838 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -513.155937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.155937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240473 (E_RNA) where: Base-Base interactions energy: -398.111 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.073 local terms energy: -118.056925 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 3.085 (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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -467.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.695470 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -127.608 Base-Backbone interact. energy: 2.314 local terms energy: -130.745964 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 9.706 (S_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: -504.935833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.056074 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.978 local terms energy: -135.453300 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -474.269628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.269628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.287851 (E_RNA) where: Base-Base interactions energy: -348.520 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.615 local terms energy: -128.153433 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712638 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.427921 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -609.930427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067789 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.042 local terms energy: -168.546308 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.813140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848066 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.002 local terms energy: -161.348070 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.367 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.420999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759140 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.000 local terms energy: -159.156884 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -560.667675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.313929 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.262 local terms energy: -145.099203 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -43.949 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -581.358803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459467 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.043 local terms energy: -151.024335 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -529.970702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600546 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -143.753 Base-Backbone interact. energy: 4.790 local terms energy: -139.577623 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -40.847 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -497.377830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.377830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.063644 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.458 local terms energy: -141.336666 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 9.686 (S_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: -501.922179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.922179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015871 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -141.486 Base-Backbone interact. energy: 1.391 local terms energy: -136.873765 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -462.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.486931 (E_RNA) where: Base-Base interactions energy: -343.120 where: short stacking energy: -125.483 Base-Backbone interact. energy: 1.076 local terms energy: -123.442599 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.258467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.438916 (E_RNA) where: Base-Base interactions energy: -454.826 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.003 local terms energy: -157.609486 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.849948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088627 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.441522 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.459 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -598.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207040 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.656414 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.922 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.645064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808273 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.002 local terms energy: -153.126391 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -558.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125587 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.124 local terms energy: -143.410607 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.260 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995836 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.005 local terms energy: -146.443365 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -511.140221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547128 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -141.189 Base-Backbone interact. energy: 1.165 local terms energy: -139.059404 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -484.247609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643052 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.254 local terms energy: -132.129434 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -517.210516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984986 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -150.102 Base-Backbone interact. energy: 1.740 local terms energy: -122.447833 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.205 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.414722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.414722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931735 (E_RNA) where: Base-Base interactions energy: -346.119 where: short stacking energy: -135.673 Base-Backbone interact. energy: 5.441 local terms energy: -123.633511 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -607.573227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846722 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.122 local terms energy: -165.972554 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742683 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.019 local terms energy: -160.331325 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -602.690383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912339 (E_RNA) where: Base-Base interactions energy: -448.457 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.454782 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.991784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266902 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.291 local terms energy: -160.013309 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.409 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: 240 Temperature: 1.100000 Total energy: -586.021055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395929 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.000 local terms energy: -158.076234 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -561.910061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271108 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -156.454 Base-Backbone interact. energy: 0.430 local terms energy: -138.546505 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.942 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: 240 Temperature: 1.200000 Total energy: -496.714689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885163 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -138.262 Base-Backbone interact. energy: -0.629 local terms energy: -138.192277 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 8.170 (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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -487.130776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207852 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.812 local terms energy: -133.839121 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -481.900080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.900080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.398109 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -131.843 Base-Backbone interact. energy: 1.915 local terms energy: -121.240252 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -36.073 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -467.890136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727364 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -135.682 Base-Backbone interact. energy: 4.052 local terms energy: -105.706532 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -37.654 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.822537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130779 (E_RNA) where: Base-Base interactions energy: -446.695 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.434214 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.061 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.722830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953047 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.635072 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.583 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153401 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.000 local terms energy: -156.630294 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.851 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -596.782494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835002 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.002 local terms energy: -157.625804 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.544647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736436 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.004 local terms energy: -139.885390 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -559.340652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578105 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.181 local terms energy: -141.457866 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.033 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -502.297312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.616342 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -147.985 Base-Backbone interact. energy: 1.131 local terms energy: -141.720494 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 9.319 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -496.912078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715710 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -140.910 Base-Backbone interact. energy: 0.553 local terms energy: -123.669056 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -494.273129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.934936 (E_RNA) where: Base-Base interactions energy: -367.102 where: short stacking energy: -129.356 Base-Backbone interact. energy: 2.396 local terms energy: -132.229188 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.662 (S_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: 241 Temperature: 1.350000 Total energy: -509.634604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.806342 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.003 local terms energy: -135.197986 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.013 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -615.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001549 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.042 local terms energy: -165.104958 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479939 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.000 local terms energy: -167.387438 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.458 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: 242 Temperature: 1.000000 Total energy: -595.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364851 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.004 local terms energy: -156.976800 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761323 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.164 local terms energy: -158.182773 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -589.924445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098831 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.026 local terms energy: -154.648191 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -580.501624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958801 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.945234 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.409 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -508.416332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056259 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -139.337 Base-Backbone interact. energy: 3.368 local terms energy: -125.375209 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -490.543889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.543889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973463 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.582 local terms energy: -132.941772 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -507.746220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503517 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -144.232 Base-Backbone interact. energy: 0.044 local terms energy: -130.208273 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -492.608086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373031 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -132.876 Base-Backbone interact. energy: 1.325 local terms energy: -130.423531 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -609.831306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.930405 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.001 local terms energy: -167.987216 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -51.805 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.144220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201506 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.014 local terms energy: -170.178234 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.551 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.776424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007287 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.042 local terms energy: -155.274838 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.490 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -580.410623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931653 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.001 local terms energy: -158.532714 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -592.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557350 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.002 local terms energy: -151.209751 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -575.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377311 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -152.860089 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.776 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -511.091651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238058 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -135.372 Base-Backbone interact. energy: 5.603 local terms energy: -143.981135 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 2.146 (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: 243 Temperature: 1.250000 Total energy: -499.965286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956540 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.396 local terms energy: -136.973340 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -481.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.030861 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.258 local terms energy: -134.332631 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 8.661 (S_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: 243 Temperature: 1.350000 Total energy: -497.083789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923626 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -132.983 Base-Backbone interact. energy: 4.672 local terms energy: -138.992058 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -604.924253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253333 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.123 local terms energy: -162.211767 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862556 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.000 local terms energy: -158.123606 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -603.107243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436333 (E_RNA) where: Base-Base interactions energy: -447.440 where: short stacking energy: -178.706 Base-Backbone interact. energy: -0.002 local terms energy: -156.302032 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -594.043073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180109 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.000 local terms energy: -169.395836 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -582.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037263 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -162.168320 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293668 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -151.618965 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.951021 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -149.752 Base-Backbone interact. energy: 0.275 local terms energy: -128.595549 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -39.280 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -512.648175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396789 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.139 local terms energy: -137.388422 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. 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: -460.715283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524123 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.251 local terms energy: -133.990457 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 6.809 (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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -503.571305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.226397 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -138.054 Base-Backbone interact. energy: -1.374 local terms energy: -129.050803 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -41.180 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -609.106395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353376 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.001 local terms energy: -164.441385 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890208 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -159.721575 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.679023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981639 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.001 local terms energy: -151.385103 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997798 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.213 local terms energy: -160.958285 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.398104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.398104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561756 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.006 local terms energy: -157.488145 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -580.926092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291120 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.492771 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -534.482842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656262 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.935 local terms energy: -137.981000 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -525.252178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728076 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -150.374 Base-Backbone interact. energy: 1.425 local terms energy: -128.861701 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -40.385 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: 245 Temperature: 1.300000 Total energy: -465.131600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.131600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.645810 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.038 local terms energy: -136.447063 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -492.061123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074686 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.475 local terms energy: -128.038953 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.875786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747143 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.002 local terms energy: -166.363011 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206443 (E_RNA) where: Base-Base interactions energy: -445.706 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.133 local terms energy: -156.740967 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.669734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896794 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -154.455415 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -52.178 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317311 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.043 local terms energy: -158.182691 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.135384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797055 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.006 local terms energy: -142.940914 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -581.200889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451809 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.559379 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -514.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052599 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -144.052 Base-Backbone interact. energy: -1.340 local terms energy: -117.412290 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -37.923 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -509.422513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.648911 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.271 local terms energy: -134.085423 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -503.337702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.337702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953938 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.202 local terms energy: -131.602700 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -448.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531925 (E_RNA) where: Base-Base interactions energy: -330.833 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.018 local terms energy: -128.969393 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.701019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901373 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.279 local terms energy: -169.891115 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.796953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883852 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.140 local terms energy: -162.261075 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -587.600503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084174 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.004 local terms energy: -147.068247 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -594.920702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392503 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.003 local terms energy: -173.071426 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -593.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760433 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.000 local terms energy: -161.887681 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.224 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -584.252953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410889 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.000 local terms energy: -155.190196 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.133 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -519.759150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157348 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -139.432 Base-Backbone interact. energy: 0.768 local terms energy: -145.473798 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -37.286 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -507.807248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.615476 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -136.059 Base-Backbone interact. energy: 5.797 local terms energy: -134.711144 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -39.711 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -518.019700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.759473 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -149.285 Base-Backbone interact. energy: -1.218 local terms energy: -130.019503 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -438.274081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.274081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.911486 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.002 local terms energy: -120.293245 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.634506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799373 (E_RNA) where: Base-Base interactions energy: -450.366 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.006 local terms energy: -158.428005 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.458823 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.000 local terms energy: -160.040588 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -607.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296296 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.459439 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -53.366 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: 248 Temperature: 1.050000 Total energy: -584.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174423 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -156.035215 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -587.446419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799689 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.185130 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -575.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455758 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.284170 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.142 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -499.015679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092380 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -140.627 Base-Backbone interact. energy: 4.575 local terms energy: -134.656290 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.100 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -501.826443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635115 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -136.891 Base-Backbone interact. energy: 1.386 local terms energy: -131.192794 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -520.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759413 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -145.777 Base-Backbone interact. energy: 1.341 local terms energy: -138.672047 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -513.180046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087201 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.005 local terms energy: -134.730463 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -609.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796040 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.001 local terms energy: -168.273459 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.001 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959493 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.000 local terms energy: -168.664016 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973887 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -166.217313 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -600.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410694 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.156 local terms energy: -158.699992 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -578.361173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729353 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.001 local terms energy: -151.218990 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -578.424458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119934 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.002 local terms energy: -152.526073 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -498.280490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.397589 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -145.341 Base-Backbone interact. energy: 0.993 local terms energy: -129.201031 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -518.800293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.800293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257183 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -146.639 Base-Backbone interact. energy: 6.630 local terms energy: -135.704584 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.284 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: 249 Temperature: 1.300000 Total energy: -504.371370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.371370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524862 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -125.338 Base-Backbone interact. energy: 2.295 local terms energy: -129.844175 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -40.192 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -541.058113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.404161 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.002 local terms energy: -127.840798 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -48.571 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.689395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815958 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.000 local terms energy: -158.581497 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -599.963805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635766 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.255177 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.679 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -601.464209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606292 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.001 local terms energy: -164.550925 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -584.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151108 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.000 local terms energy: -161.687490 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -597.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339045 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.001 local terms energy: -159.575252 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.127 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -569.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574125 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.006 local terms energy: -160.508714 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -522.382625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.382625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.033464 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.436 local terms energy: -128.847200 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -39.371 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -506.122610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.122610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993477 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -128.962 Base-Backbone interact. energy: -1.334 local terms energy: -138.219614 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -561.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558432 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.122 local terms energy: -141.378209 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.347 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -495.828862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.828862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469596 (E_RNA) where: Base-Base interactions energy: -360.007 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.159 local terms energy: -141.799427 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -609.567502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.679426 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.279 local terms energy: -165.107784 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.895271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286491 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.283 local terms energy: -169.459813 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.670 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -589.716943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753534 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.001 local terms energy: -148.920765 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.078697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221175 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.003 local terms energy: -162.637359 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.711072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799294 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.804854 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -579.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597631 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.004 local terms energy: -133.840575 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -531.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.661696 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.069 local terms energy: -134.633996 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -565.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771247 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.035 local terms energy: -146.016645 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -499.751878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.649037 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -140.050 Base-Backbone interact. energy: -1.903 local terms energy: -125.688266 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -498.079415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.079415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651367 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.893 local terms energy: -132.187664 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.574886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.574886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847460 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.006 local terms energy: -169.639922 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.573046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759155 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.002 local terms energy: -160.298551 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.465 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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.937646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222568 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.401 local terms energy: -161.154399 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -583.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274149 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.882707 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -583.350367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664626 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.002 local terms energy: -158.554753 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -567.034305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.034305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673045 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.311 local terms energy: -145.907489 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -51.444 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -580.472364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735785 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.025 local terms energy: -155.902975 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -508.462724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.793048 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -136.411 Base-Backbone interact. energy: 3.838 local terms energy: -130.651639 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -36.869 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -500.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.598127 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -132.577 Base-Backbone interact. energy: 0.274 local terms energy: -137.929752 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -480.593266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920599 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.131 local terms energy: -129.289200 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 1.327 (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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -613.096451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213970 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.001 local terms energy: -162.589220 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.568103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707341 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.280 local terms energy: -161.039268 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.242482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533775 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.401 local terms energy: -160.103433 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268553 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.043 local terms energy: -157.041519 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.990094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365200 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -155.240495 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -571.006887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610475 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.007 local terms energy: -147.674126 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.299 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -568.293846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729877 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.061 local terms energy: -148.257014 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -52.619 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -502.652166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123888 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.992 local terms energy: -127.351848 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -491.982904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.982904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.264987 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.475 local terms energy: -116.301440 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -480.382769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912244 (E_RNA) where: Base-Base interactions energy: -360.834 where: short stacking energy: -129.276 Base-Backbone interact. energy: 0.883 local terms energy: -121.595239 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.958212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.958212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063613 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.000 local terms energy: -168.412682 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -598.874725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958095 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.003 local terms energy: -165.127001 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.865 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -593.973248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111620 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.002 local terms energy: -150.829850 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -586.892841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412516 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.041 local terms energy: -151.787511 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.383 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -573.319492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685346 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -166.818 Base-Backbone interact. energy: 0.520 local terms energy: -152.682441 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.745 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -588.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651345 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.042 local terms energy: -155.092828 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -575.207803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478258 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -146.352439 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -501.068175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849827 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -132.643 Base-Backbone interact. energy: 1.269 local terms energy: -137.270615 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -469.965369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.965369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.317757 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -138.102 Base-Backbone interact. energy: 6.522 local terms energy: -125.975084 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -501.600384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.600384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297180 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -145.949 Base-Backbone interact. energy: 1.705 local terms energy: -124.310272 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.580 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.242067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361748 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.001 local terms energy: -167.939140 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.610489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748644 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.041 local terms energy: -161.609507 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221998 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.291 local terms energy: -165.917036 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.095 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -590.228823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573803 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.207850 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -586.943317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060663 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.211 local terms energy: -157.582573 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -602.936593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171282 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.042 local terms energy: -159.923750 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -575.263679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629543 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.157 local terms energy: -152.882360 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -501.863746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479487 (E_RNA) where: Base-Base interactions energy: -367.373 where: short stacking energy: -132.954 Base-Backbone interact. energy: -1.385 local terms energy: -134.721297 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.997497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.997497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974547 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -134.396 Base-Backbone interact. energy: 2.839 local terms energy: -132.358422 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -495.153015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.706936 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -133.907 Base-Backbone interact. energy: 0.926 local terms energy: -126.619366 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.438392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.438392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932833 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.192429 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.357 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -598.695947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941438 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.041 local terms energy: -156.831696 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -601.067334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371518 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.001 local terms energy: -166.238733 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -592.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508950 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.003 local terms energy: -153.071364 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -586.743509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152553 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -151.466379 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -576.328299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641400 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -148.404798 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -573.266752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.754410 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.711190 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.095 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -499.352703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.352703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.990325 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -132.812 Base-Backbone interact. energy: 0.279 local terms energy: -128.277031 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -514.104546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.104546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.088251 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -142.142 Base-Backbone interact. energy: 0.305 local terms energy: -130.380009 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.237 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -478.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740991 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.486 local terms energy: -123.877924 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.638 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -616.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794676 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.010 local terms energy: -165.951640 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.739 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.443888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.539374 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.775033 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729435 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.006 local terms energy: -158.931901 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -594.877116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019306 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -164.175008 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.156524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252788 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.015 local terms energy: -144.904253 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -583.098195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213441 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.002 local terms energy: -147.539348 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.740573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979070 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -151.791748 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.717 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851802 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.006 local terms energy: -136.408779 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.465 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -484.216049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.456169 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -140.437 Base-Backbone interact. energy: 1.248 local terms energy: -123.579105 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -465.097439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.430697 (E_RNA) where: Base-Base interactions energy: -348.959 where: short stacking energy: -130.129 Base-Backbone interact. energy: 0.989 local terms energy: -121.460343 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 4.333 (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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -615.404363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.404363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582453 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.002 local terms energy: -171.688887 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.924278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954570 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.009 local terms energy: -164.444224 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -594.304331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962903 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.239 local terms energy: -158.740611 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -590.569263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807914 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.396070 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -52.504 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706218 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.113838 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.251 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -575.053618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345899 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -151.483619 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -564.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966387 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.281 local terms energy: -144.472617 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -528.757048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225094 (E_RNA) where: Base-Base interactions energy: -393.560 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.224 local terms energy: -135.441540 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.043 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -481.595748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515376 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.619 local terms energy: -129.621127 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -462.961617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.661109 (E_RNA) where: Base-Base interactions energy: -351.037 where: short stacking energy: -132.617 Base-Backbone interact. energy: 6.741 local terms energy: -122.365475 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -614.265687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614822 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -167.595703 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.717 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.644437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787306 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.122 local terms energy: -159.165735 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -602.735877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848536 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.123 local terms energy: -155.074844 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -592.807544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998263 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -166.434197 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.065 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: 259 Temperature: 1.100000 Total energy: -591.153448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450508 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.000 local terms energy: -157.808086 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -572.318189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983466 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.004 local terms energy: -144.539323 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986539 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.050 local terms energy: -146.233584 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -494.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806108 (E_RNA) where: Base-Base interactions energy: -358.456 where: short stacking energy: -123.284 Base-Backbone interact. energy: -1.288 local terms energy: -135.557457 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -508.697242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.697242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565360 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -145.375 Base-Backbone interact. energy: 1.225 local terms energy: -127.405862 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -41.242 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.953766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.485752 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.344 local terms energy: -125.514792 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -613.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.666531 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.122 local terms energy: -169.430778 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.162 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: 260 Temperature: 0.950000 Total energy: -611.164898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.164898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401488 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.000 local terms energy: -170.007586 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.322099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863644 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.004 local terms energy: -163.273380 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.163 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: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.527747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122987 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.128 local terms energy: -169.435549 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -51.278 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.398615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491000 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.006 local terms energy: -144.446856 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460269 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.001 local terms energy: -156.463297 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -561.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097153 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -157.720 Base-Backbone interact. energy: 1.203 local terms energy: -149.216004 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.148 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -519.961397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620414 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -143.469 Base-Backbone interact. energy: 1.147 local terms energy: -139.867455 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -480.544207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.544207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.175012 (E_RNA) where: Base-Base interactions energy: -352.409 where: short stacking energy: -131.552 Base-Backbone interact. energy: 0.336 local terms energy: -130.101828 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -509.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358191 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.158 local terms energy: -143.151745 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257533 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.041 local terms energy: -166.830202 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.712 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -607.533466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617580 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.957007 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.651 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -588.520652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856584 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.044 local terms energy: -152.007625 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.629135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964835 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.986111 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.795458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401259 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.134 local terms energy: -155.672427 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -586.649579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831855 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.123 local terms energy: -153.837576 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.504 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: 261 Temperature: 1.200000 Total energy: -550.565375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675354 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.037 local terms energy: -140.121785 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -491.228586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.228586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.072638 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -135.542 Base-Backbone interact. energy: 0.795 local terms energy: -133.025558 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -31.728 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -499.751508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090124 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.735 local terms energy: -109.494841 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -504.818034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.818034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743031 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.733 local terms energy: -132.351152 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.392 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -612.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982849 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.002 local terms energy: -163.227797 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983571 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.003 local terms energy: -165.324603 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -588.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780222 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.001 local terms energy: -155.205303 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.728 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -602.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554417 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.007 local terms energy: -162.165581 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -584.860342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070025 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.002 local terms energy: -154.219768 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -578.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266886 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.003 local terms energy: -148.962486 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.383 (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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -559.262696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511834 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.059 local terms energy: -143.099504 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.726 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: 262 Temperature: 1.250000 Total energy: -504.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398807 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.164 local terms energy: -139.862899 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -510.083733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.216137 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.025 local terms energy: -120.705701 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -480.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.982628 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -141.507 Base-Backbone interact. energy: 2.217 local terms energy: -114.810065 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -614.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.978730 (E_RNA) where: Base-Base interactions energy: -448.741 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.125 local terms energy: -166.112201 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.207752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489416 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.006 local terms energy: -154.333799 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -585.098431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337619 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.546202 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -590.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047558 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.009 local terms energy: -167.093145 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -586.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814856 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.002 local terms energy: -147.422873 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.767 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.882672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018430 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.014 local terms energy: -157.223606 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.967 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: 263 Temperature: 1.200000 Total energy: -570.565090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.821328 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -163.770 Base-Backbone interact. energy: 0.127 local terms energy: -146.835508 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -527.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792149 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.025 local terms energy: -133.555784 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -492.429104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112485 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -135.997 Base-Backbone interact. energy: 4.829 local terms energy: -133.726090 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -481.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.726837 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -131.070 Base-Backbone interact. energy: 0.368 local terms energy: -121.905775 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 4.538 (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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -614.322327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.322327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457637 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.245 local terms energy: -171.370718 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -608.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893549 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.001 local terms energy: -166.448001 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -590.857167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082622 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.001 local terms energy: -149.535534 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -52.051 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -575.363099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449160 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.002 local terms energy: -155.397702 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.516 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: 264 Temperature: 1.100000 Total energy: -569.320760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890658 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.003 local terms energy: -149.290373 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -570.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585511 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.018 local terms energy: -149.834088 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -568.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773183 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.003 local terms energy: -161.045335 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -528.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202250 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.184 local terms energy: -137.123671 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -467.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.003979 (E_RNA) where: Base-Base interactions energy: -347.711 where: short stacking energy: -126.881 Base-Backbone interact. energy: 0.640 local terms energy: -125.933624 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -497.196938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949711 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -141.499 Base-Backbone interact. energy: -1.007 local terms energy: -132.450483 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.753 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -607.098237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207032 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.047785 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -601.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499835 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.043 local terms energy: -160.442807 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -600.435317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498702 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.030 local terms energy: -155.793641 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -578.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431283 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -148.864326 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368948 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.006 local terms energy: -149.124772 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -582.802630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139791 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.587 local terms energy: -155.835008 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -560.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685041 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.004 local terms energy: -146.771179 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -531.279822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.279822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.893675 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.950 local terms energy: -130.083238 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.409 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -466.787484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.787484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.662282 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -128.901 Base-Backbone interact. energy: 0.782 local terms energy: -110.705017 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -480.578018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424107 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -132.514 Base-Backbone interact. energy: 0.057 local terms energy: -117.330702 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -33.941 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: 266 Temperature: 0.900000 Total energy: -603.293013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475126 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.333872 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -593.663123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999177 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.002 local terms energy: -162.723579 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.970 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: 266 Temperature: 1.000000 Total energy: -590.026338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.026338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168665 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.075 local terms energy: -158.726054 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.062 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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -583.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396436 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.000 local terms energy: -159.380852 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.014 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.609556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789193 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.059 local terms energy: -152.154076 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.685706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865065 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.139 local terms energy: -154.610883 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -559.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441706 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -137.928025 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.853 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -508.295612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946390 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -144.557 Base-Backbone interact. energy: 2.651 local terms energy: -116.728410 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.052 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -491.544758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726335 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -134.317 Base-Backbone interact. energy: 1.121 local terms energy: -129.178890 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -464.946787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.711652 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.859 local terms energy: -114.590831 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.997125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116707 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.001 local terms energy: -155.682778 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.434062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080249 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.007 local terms energy: -159.452792 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.061 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -599.244641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558966 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.156 local terms energy: -156.401514 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.900 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -580.287633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469587 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -153.808716 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.665107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363983 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.016 local terms energy: -151.331696 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -582.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598317 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.004 local terms energy: -147.210193 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -582.758646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018112 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.004 local terms energy: -152.163179 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -488.621096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063792 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -134.098 Base-Backbone interact. energy: 9.104 local terms energy: -131.127568 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -34.882 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -526.710512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138120 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.112 local terms energy: -130.349235 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -464.897453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.848992 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.631 local terms energy: -120.442498 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.952 (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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -601.005604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256902 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.042 local terms energy: -165.784987 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -612.292613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.439001 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.006 local terms energy: -165.687971 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.973525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.378476 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.024 local terms energy: -162.511565 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075988 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.382 local terms energy: -158.675067 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.299464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555837 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -161.772 Base-Backbone interact. energy: 0.184 local terms energy: -151.783383 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -563.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638575 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.165 local terms energy: -139.176988 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -571.049937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215593 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -155.331 Base-Backbone interact. energy: 0.635 local terms energy: -157.398763 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.060 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -488.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.713246 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -141.607 Base-Backbone interact. energy: 1.801 local terms energy: -120.823673 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -499.062008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.062008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081624 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -141.971 Base-Backbone interact. energy: 4.406 local terms energy: -137.509919 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -533.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.297563 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.054 local terms energy: -129.197496 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -40.901 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.350125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.350125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.774901 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.290 local terms energy: -162.907120 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.279969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482614 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.003 local terms energy: -164.109047 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.441 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.983004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087929 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.002 local terms energy: -156.936333 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.210986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759100 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.291 local terms energy: -158.235877 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.154 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -597.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698155 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.177 local terms energy: -158.765284 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.694 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: 269 Temperature: 1.150000 Total energy: -572.740135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891086 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.012 local terms energy: -139.984685 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -51.020 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -560.412496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619303 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.043 local terms energy: -149.573653 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -498.773330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081054 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.282 local terms energy: -118.668271 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -483.366500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.366500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357492 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -132.941 Base-Backbone interact. energy: 0.152 local terms energy: -122.945726 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -515.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253418 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.065 local terms energy: -128.128141 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -40.189 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.316442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758262 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.129 local terms energy: -170.569817 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -601.976890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524556 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.026 local terms energy: -166.572171 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.241 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.110807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171851 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.867051 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.647 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.739234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193518 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -151.677198 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -580.652839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222846 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.106960 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.995566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336635 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -155.147299 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -579.948554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.209902 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.001 local terms energy: -158.006732 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -490.789713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712114 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -136.604 Base-Backbone interact. energy: 5.292 local terms energy: -142.721252 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -520.303897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.303897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883509 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -142.767 Base-Backbone interact. energy: 0.498 local terms energy: -135.645529 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -486.426114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639678 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.303 local terms energy: -118.546435 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.003465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121789 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.000 local terms energy: -168.296862 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.576 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.092120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259797 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.002 local terms energy: -158.549771 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.177 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036122 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.000 local terms energy: -156.688901 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -50.277 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.607933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898060 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -163.811373 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -584.710896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806337 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.084 local terms energy: -163.102886 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -574.781398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897272 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.618 local terms energy: -155.598776 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599123 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.577837 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -525.756446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550742 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -147.590 Base-Backbone interact. energy: 0.226 local terms energy: -132.363111 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.531228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469672 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.258 local terms energy: -127.658987 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.938 (S_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: 271 Temperature: 1.350000 Total energy: -487.753904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294145 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.294 local terms energy: -123.757295 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.290080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.479249 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.000 local terms energy: -166.893800 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -602.589943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.668790 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.002 local terms energy: -160.886893 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.877 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -595.000312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.000312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377006 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.467813 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -583.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249543 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.003 local terms energy: -158.438385 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.710535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866858 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.201958 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.155 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -568.827042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089401 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.004 local terms energy: -137.572368 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -547.147458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953096 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -157.987 Base-Backbone interact. energy: 2.108 local terms energy: -146.353817 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -551.965255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862621 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.290 local terms energy: -148.882581 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -497.873678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752394 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.106 local terms energy: -134.514908 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -486.325681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.137043 (E_RNA) where: Base-Base interactions energy: -365.904 where: short stacking energy: -142.268 Base-Backbone interact. energy: 1.653 local terms energy: -124.886542 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.811 (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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.345681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611932 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.528134 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.398997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558949 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.757338 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.343 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.232299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578447 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.003 local terms energy: -157.033113 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.800379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953157 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.094774 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.267378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575635 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.014 local terms energy: -155.125975 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -576.143680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465051 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.042 local terms energy: -145.861717 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -50.425 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: 273 Temperature: 1.200000 Total energy: -545.765069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.765069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420772 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -157.623 Base-Backbone interact. energy: 0.388 local terms energy: -138.143494 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -567.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311843 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -161.041 Base-Backbone interact. energy: 0.124 local terms energy: -140.623192 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.135 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -496.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110611 (E_RNA) where: Base-Base interactions energy: -358.572 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.205 local terms energy: -138.333789 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -37.600 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -474.177207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.177207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792397 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -133.078 Base-Backbone interact. energy: 5.267 local terms energy: -122.779787 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.670292 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.005 local terms energy: -168.267539 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.108 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175005 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -164.724337 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.538 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.983345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179897 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.011 local terms energy: -163.359330 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.630269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898501 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.290 local terms energy: -156.153980 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -575.012957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504515 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.012 local terms energy: -152.531205 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -600.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849506 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.000 local terms energy: -159.753599 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -559.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417709 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.005 local terms energy: -149.995892 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -543.834148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173100 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.035 local terms energy: -138.832344 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -505.671807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972687 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -146.078 Base-Backbone interact. energy: -1.108 local terms energy: -122.719575 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.175619 (E_RNA) where: Base-Base interactions energy: -346.156 where: short stacking energy: -128.114 Base-Backbone interact. energy: 0.899 local terms energy: -131.919094 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -34.543 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -603.727463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820239 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.123 local terms energy: -162.572432 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.176 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -611.519931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817808 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -168.762187 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.595 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -605.053960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170784 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.009 local terms energy: -161.508154 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -583.325290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478353 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.607 local terms energy: -154.601553 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.752655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083340 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.059 local terms energy: -150.684096 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -563.345292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970616 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.338319 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -573.336811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721196 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.000 local terms energy: -151.936929 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -549.627089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100947 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.004 local terms energy: -144.302339 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -511.804360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.804360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.346518 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.013 local terms energy: -126.634861 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -38.308 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -479.734203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.734203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784425 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.249 local terms energy: -119.020612 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.922 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -625.352826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.352826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.402256 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.001 local terms energy: -174.676401 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.779 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.489125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800432 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -167.175 Base-Backbone interact. energy: 0.329 local terms energy: -162.700695 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.741 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -596.954927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471119 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.983481 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -597.469294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729443 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.606147 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -585.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992390 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.002 local terms energy: -157.368134 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.646630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765007 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.123 local terms energy: -153.514282 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -566.855217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312221 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.006 local terms energy: -153.736009 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -572.317420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507244 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.004 local terms energy: -156.315009 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -476.092389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.092389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706315 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -129.616 Base-Backbone interact. energy: 0.471 local terms energy: -128.823778 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -487.068868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127146 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.151 local terms energy: -118.914392 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.940559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318622 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.003 local terms energy: -169.508128 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.584 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -602.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942937 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -165.500835 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.610456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114353 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.003 local terms energy: -159.049332 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.689313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069241 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.180721 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -576.201758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383803 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.006 local terms energy: -146.145776 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.396890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855351 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.004 local terms energy: -152.527761 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -566.100473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412832 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.008 local terms energy: -141.587359 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.328 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -565.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187426 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.003 local terms energy: -145.824787 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -473.885046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.509592 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.728 local terms energy: -132.966101 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -495.108627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.108627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446562 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.319 local terms energy: -119.522743 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.339036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533420 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.225593 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.344 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: 278 Temperature: 0.950000 Total energy: -601.007185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119631 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.003 local terms energy: -164.635487 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.047 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.507031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708739 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.520 local terms energy: -165.929958 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.242 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.793069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179454 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -159.153845 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.102529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271169 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.004 local terms energy: -152.840245 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -582.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661125 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.005 local terms energy: -154.610421 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.954589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788566 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -152.246646 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.834 (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: 278 Temperature: 1.250000 Total energy: -566.099713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172446 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.002 local terms energy: -143.447233 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -513.682002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.682002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301858 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -137.670 Base-Backbone interact. energy: 0.096 local terms energy: -134.330645 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -499.480990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.480990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214365 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -140.424 Base-Backbone interact. energy: 2.254 local terms energy: -119.611910 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.945603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253045 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.003 local terms energy: -170.279977 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -596.140940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292735 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.175644 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.876818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029481 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.005 local terms energy: -163.685391 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.228333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481313 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -158.596043 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.211908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.381094 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -168.845 Base-Backbone interact. energy: 1.822 local terms energy: -153.709646 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -578.462318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602365 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.002 local terms energy: -155.498424 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.275 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -578.814576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201285 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -143.057478 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -559.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681145 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.001 local terms energy: -145.759047 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.665 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.388472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865980 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.589 local terms energy: -133.159242 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.245 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: 279 Temperature: 1.350000 Total energy: -497.444096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.444096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.149245 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -128.042 Base-Backbone interact. energy: 2.490 local terms energy: -136.752057 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.789 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.988425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048768 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.001 local terms energy: -167.303096 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.696553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.906965 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.002 local terms energy: -166.490260 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.422 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.512060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581458 (E_RNA) where: Base-Base interactions energy: -443.788 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.578 local terms energy: -149.433959 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -588.517522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125554 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -168.974 Base-Backbone interact. energy: 0.877 local terms energy: -159.376771 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.119 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.228712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.403199 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.009 local terms energy: -168.195339 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -52.304 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -570.025251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338091 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.000 local terms energy: -149.722711 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -571.847053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114642 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.282 local terms energy: -145.646791 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -48.354 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -561.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359162 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.313 local terms energy: -146.347627 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -503.003162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.003162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481564 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.003 local terms energy: -136.008997 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 7.478 (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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -467.421467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.421467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.564581 (E_RNA) where: Base-Base interactions energy: -355.508 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.625 local terms energy: -112.431584 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.011195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375525 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -168.388 Base-Backbone interact. energy: -1.218 local terms energy: -164.037190 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.240864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368639 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.000 local terms energy: -159.253301 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -609.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614891 (E_RNA) where: Base-Base interactions energy: -447.126 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.002 local terms energy: -162.487107 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.388 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -590.340790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552409 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.042 local terms energy: -164.350590 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.580 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: 281 Temperature: 1.100000 Total energy: -583.394594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831914 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.003 local terms energy: -156.159295 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.019 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -583.113481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312210 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.501179 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009379 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.003 local terms energy: -145.932616 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -529.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783021 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.010 local terms energy: -141.158036 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -46.245 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -564.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926896 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.042 local terms energy: -153.565088 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -47.718 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -470.990500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.097789 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -130.658 Base-Backbone interact. energy: 2.233 local terms energy: -124.442992 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.286 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: 282 Temperature: 0.900000 Total energy: -608.565592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658388 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.125 local terms energy: -168.572697 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.617118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648551 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -156.874128 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -590.988805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304027 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.002 local terms energy: -151.240862 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -582.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456871 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.245 local terms energy: -152.503353 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.180 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -585.243700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572190 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -167.150 Base-Backbone interact. energy: 0.573 local terms energy: -153.384108 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.653 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -583.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155650 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.631 local terms energy: -158.041125 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -523.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.007874 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.019 local terms energy: -134.778267 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 11.408 (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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -572.740209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125779 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -160.861 Base-Backbone interact. energy: 0.226 local terms energy: -152.415512 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -549.143906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627670 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.002 local terms energy: -138.254084 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -46.723 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -474.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.587287 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -131.589 Base-Backbone interact. energy: 1.731 local terms energy: -126.350813 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.633746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799877 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -169.665596 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.839 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -598.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982175 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.001 local terms energy: -169.570326 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.971494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245950 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.011 local terms energy: -158.171146 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -598.641174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731130 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.167 local terms energy: -158.851268 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.507 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.438315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859200 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -150.846381 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687255 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.002 local terms energy: -144.049881 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.376 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -526.134131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672203 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.274 local terms energy: -148.179648 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -561.120652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.120652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530750 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.004 local terms energy: -139.827636 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -560.366779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493646 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.279 local terms energy: -139.276636 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -49.455 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -473.530039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.530039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.097935 (E_RNA) where: Base-Base interactions energy: -349.718 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.624 local terms energy: -123.755357 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.683143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943747 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.156 local terms energy: -166.995440 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -605.013227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143309 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -161.064597 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.625 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.322530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528768 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.004 local terms energy: -159.103378 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.810 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851365 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.008 local terms energy: -151.161185 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -590.336674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559498 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.258937 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -562.335310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838041 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.002 local terms energy: -142.938631 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -568.093073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179684 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.001 local terms energy: -144.100438 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.937 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -521.207534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059887 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.001 local terms energy: -149.347649 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 14.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -564.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.282967 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.002 local terms energy: -148.319467 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -479.077310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.521509 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -132.338 Base-Backbone interact. energy: 0.825 local terms energy: -124.692604 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.729 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450803 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.309514 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -597.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739369 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.317880 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -602.887696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382258 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.157 local terms energy: -163.119324 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -584.151274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810186 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.241 local terms energy: -151.741223 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.490345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009350 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.242 local terms energy: -156.505113 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -572.122051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773584 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.042 local terms energy: -142.981070 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -570.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151741 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.033 local terms energy: -146.217747 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -563.152897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440943 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.001 local terms energy: -129.491482 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -503.698752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319314 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.300 local terms energy: -131.941584 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 16.621 (S_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: 285 Temperature: 1.350000 Total energy: -445.842663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.842663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970924 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -126.121 Base-Backbone interact. energy: 0.521 local terms energy: -121.778554 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 6.128 (S_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: 286 Temperature: 0.900000 Total energy: -610.046373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.046373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240430 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -175.317631 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.714 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.408392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542218 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.001 local terms energy: -164.138773 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.547229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777976 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.028688 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.158632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190188 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.143446 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -583.210083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698843 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.006 local terms energy: -147.447512 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.253 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108783 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.496 local terms energy: -150.527166 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -574.017528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448763 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.014 local terms energy: -155.358718 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -48.174 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -577.283267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409542 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -153.141282 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.081 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -478.339233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726471 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.755 local terms energy: -134.679070 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 12.387 (S_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: 286 Temperature: 1.350000 Total energy: -443.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596587 (E_RNA) where: Base-Base interactions energy: -334.017 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.281 local terms energy: -114.299129 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -616.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776947 (E_RNA) where: Base-Base interactions energy: -451.686 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.001 local terms energy: -165.089943 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -52.455 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192020 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.944181 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.040 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -591.707346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972882 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.725 local terms energy: -159.748635 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.859 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113638 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.002 local terms energy: -150.018635 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -593.341499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504984 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.003 local terms energy: -159.715631 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -566.137769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383062 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.001 local terms energy: -146.561772 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.879 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -568.139486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223370 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.018 local terms energy: -147.473634 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -567.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746303 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.000 local terms energy: -151.722045 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.652 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -487.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428886 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.002 local terms energy: -135.409598 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 12.497 (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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -428.437834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.437834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.166409 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.139 local terms energy: -107.289027 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 3.729 (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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.939033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031484 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.043 local terms energy: -163.661250 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -610.340355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605344 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.000 local terms energy: -166.314939 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -586.160397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889431 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.042 local terms energy: -156.299739 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.469 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -591.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631202 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.009 local terms energy: -161.151228 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -589.307536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705480 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.156 local terms energy: -162.892574 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -575.119926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333701 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.002 local terms energy: -146.406995 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.869 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.727563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.727563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179693 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.287 local terms energy: -152.045021 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.963 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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -566.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546415 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.289 local terms energy: -141.158335 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -501.434143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.326310 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.083 local terms energy: -140.595332 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 16.892 (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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -434.195936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.195936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.205915 (E_RNA) where: Base-Base interactions energy: -330.173 where: short stacking energy: -119.229 Base-Backbone interact. energy: -1.765 local terms energy: -108.268235 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 6.010 (S_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: 289 Temperature: 0.900000 Total energy: -610.239518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364999 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.001 local terms energy: -164.126773 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.778698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978274 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -158.180865 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.242 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.857489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986224 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.048285 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -52.215 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951714 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.001 local terms energy: -154.172222 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.777 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.389262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627445 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.041 local terms energy: -161.231857 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.851571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355202 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -146.636551 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.411 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -565.870067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414462 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.595 local terms energy: -148.036015 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -561.912977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820967 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.049472 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -531.038025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.038025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014559 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.003 local terms energy: -143.609298 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 14.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -420.796123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.334117 (E_RNA) where: Base-Base interactions energy: -308.290 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.552 local terms energy: -119.018815 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.879439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.879439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381404 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.000 local terms energy: -164.583639 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.861274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109482 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -158.455193 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.053745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446276 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -170.692 Base-Backbone interact. energy: 0.364 local terms energy: -161.946627 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.620098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974216 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.014 local terms energy: -159.125913 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -591.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496892 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.003 local terms energy: -168.402507 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.112711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596470 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.042 local terms energy: -152.726607 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748413 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.002 local terms energy: -150.138934 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 1.179 (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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -555.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059697 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.414 local terms energy: -134.525501 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -49.078 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -503.548982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.057699 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.016 local terms energy: -156.810415 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -438.721188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.721188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.790610 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.303 local terms energy: -123.238683 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.718487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864054 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.044 local terms energy: -167.601535 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.492088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576278 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.156 local terms energy: -157.360078 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.303 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -600.554721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666843 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.041 local terms energy: -166.696401 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.571 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: 291 Temperature: 1.050000 Total energy: -588.516279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183226 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.417 local terms energy: -158.702193 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -588.944664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267294 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.630254 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -575.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795716 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.000 local terms energy: -156.342360 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -572.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167199 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.157 local terms energy: -153.191640 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -569.463909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695871 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -146.150050 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087953 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.003 local terms energy: -139.478207 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 15.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -423.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612373 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -117.789 Base-Backbone interact. energy: 1.538 local terms energy: -121.341214 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 5.107 (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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958986 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.047 local terms energy: -165.731919 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -53.042 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444593 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.031 local terms energy: -161.253876 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -600.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187003 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.006 local terms energy: -170.077155 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -599.571661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853946 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.550923 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703711 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.002 local terms energy: -156.338628 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.592 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.685474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180719 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.359989 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.495 (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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -577.988807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416359 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.162 local terms energy: -157.256372 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -561.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726399 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.244 local terms energy: -145.756519 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -502.032574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019973 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.009 local terms energy: -139.319421 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -423.356258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.356258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.181575 (E_RNA) where: Base-Base interactions energy: -329.676 where: short stacking energy: -113.122 Base-Backbone interact. energy: 0.876 local terms energy: -101.382078 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -605.056016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393946 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.000 local terms energy: -166.763021 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -608.117738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.117738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198547 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.574 local terms energy: -171.350914 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.206 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: 293 Temperature: 1.000000 Total energy: -602.867930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294800 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.604996 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.851 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.778199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.061594 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.156 local terms energy: -156.177392 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604881 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.830 local terms energy: -146.510776 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -588.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404436 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.042 local terms energy: -155.624724 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -563.827563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062439 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.281 local terms energy: -146.521534 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.794397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263255 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.242 local terms energy: -149.969229 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -507.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.994318 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.012 local terms energy: -143.403035 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 12.979 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -417.717749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.008081 (E_RNA) where: Base-Base interactions energy: -317.915 where: short stacking energy: -121.596 Base-Backbone interact. energy: 0.234 local terms energy: -108.200203 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.858502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961997 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.209579 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239750 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.185653 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.519451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040226 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.041 local terms energy: -162.998208 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -595.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783158 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.290 local terms energy: -156.272739 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.968 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -592.445495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597573 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.003 local terms energy: -160.526656 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -581.195620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559474 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.003 local terms energy: -150.717039 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -572.190492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657122 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.044 local terms energy: -147.128166 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.335 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -557.496364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168601 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.000 local terms energy: -147.768943 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -425.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094671 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -113.322 Base-Backbone interact. energy: 6.940 local terms energy: -120.477169 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -482.330679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.330679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937905 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.010 local terms energy: -135.658602 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 14.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.185066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336668 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -171.489103 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.281 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -593.603473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867943 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.002 local terms energy: -155.269942 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.357 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195958 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.575047 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.040 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -596.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775419 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.001 local terms energy: -167.097302 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.496 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -589.292988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426417 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.000 local terms energy: -153.866645 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193084 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.000 local terms energy: -150.541272 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -584.086647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687424 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.044 local terms energy: -155.515325 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.601 (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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -573.164262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438857 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.001 local terms energy: -153.384171 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -432.484197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.484197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.960632 (E_RNA) where: Base-Base interactions energy: -329.471 where: short stacking energy: -105.933 Base-Backbone interact. energy: 1.930 local terms energy: -110.420163 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 5.476 (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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -500.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744597 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.444 local terms energy: -135.276994 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 11.192 (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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.920216 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.045 local terms energy: -169.768070 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.146 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.355008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630216 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.396 local terms energy: -172.087315 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.725 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: 296 Temperature: 1.000000 Total energy: -598.880561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171249 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.321 local terms energy: -161.722985 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.947 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.256100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413708 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.006 local terms energy: -161.246179 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -51.647 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -588.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626629 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.002 local terms energy: -155.603829 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -585.564325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923788 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.003 local terms energy: -157.282998 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -558.829626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383717 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.319 local terms energy: -142.190612 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -48.357 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -557.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621001 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.086 local terms energy: -143.405307 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.267 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -472.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.148557 (E_RNA) where: Base-Base interactions energy: -351.355 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.014 local terms energy: -131.778833 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -442.812282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.812282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.761517 (E_RNA) where: Base-Base interactions energy: -330.263 where: short stacking energy: -113.531 Base-Backbone interact. energy: 3.163 local terms energy: -117.662364 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -611.955564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.977581 (E_RNA) where: Base-Base interactions energy: -452.327 where: short stacking energy: -175.485 Base-Backbone interact. energy: -0.001 local terms energy: -159.649017 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -605.695300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878488 (E_RNA) where: Base-Base interactions energy: -443.677 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -162.504028 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -610.422576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.630807 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.041 local terms energy: -167.828705 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.878308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137217 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.150 local terms energy: -159.723975 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.211 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: 297 Temperature: 1.100000 Total energy: -587.267962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360336 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.005 local terms energy: -159.698447 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.275 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -583.084483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723973 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.001 local terms energy: -152.829213 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.633 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -572.741826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948500 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.002 local terms energy: -152.199146 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -558.680573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345193 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -143.798819 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -482.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875287 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.397 local terms energy: -142.951699 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -429.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.899545 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -113.274 Base-Backbone interact. energy: 4.179 local terms energy: -113.164989 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -603.555035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730999 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.007 local terms energy: -160.894619 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.980122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316869 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.001 local terms energy: -161.152024 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -604.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384578 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.002 local terms energy: -167.476748 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -586.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375809 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.001 local terms energy: -154.593342 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -49.899 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -600.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337278 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.086 local terms energy: -158.829014 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.437 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -581.335774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833683 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.001 local terms energy: -155.014187 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.243 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: 298 Temperature: 1.200000 Total energy: -566.599285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721898 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.581 local terms energy: -144.713300 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -46.649 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.484052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.659961 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.239 local terms energy: -139.309184 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -46.795 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -426.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.170048 (E_RNA) where: Base-Base interactions energy: -317.572 where: short stacking energy: -115.182 Base-Backbone interact. energy: 5.726 local terms energy: -121.970982 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -496.976330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004823 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.090 local terms energy: -133.972855 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.039744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271550 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.002 local terms energy: -166.320784 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -612.358791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570290 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.001 local terms energy: -170.063293 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.785618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067958 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.919981 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.970 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: 299 Temperature: 1.050000 Total energy: -586.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939355 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -164.461 Base-Backbone interact. energy: 0.366 local terms energy: -159.645570 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.216 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -576.021533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.388613 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.003 local terms energy: -143.498255 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -574.669950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.669950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868537 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.601 local terms energy: -153.836252 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.573209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074517 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.005 local terms energy: -153.832633 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.501 (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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -552.767324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187737 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.002 local terms energy: -149.217383 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -420.669556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.363508 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -104.108 Base-Backbone interact. energy: 1.946 local terms energy: -119.043132 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -483.461412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.555575 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -142.807 Base-Backbone interact. energy: 4.310 local terms energy: -131.569550 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -604.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052876 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.042 local terms energy: -165.922920 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.237873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457194 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -157.957761 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -596.003385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078037 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -172.115 Base-Backbone interact. energy: 0.720 local terms energy: -150.376289 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -590.048790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.048790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190910 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.000 local terms energy: -153.815935 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.576 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -563.089521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524644 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.036 local terms energy: -143.518254 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.100 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -571.702636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954407 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.006 local terms energy: -147.338573 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -580.044281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223200 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.280 local terms energy: -158.130787 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.664785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.664785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253653 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.935327 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -497.449316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.988866 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.026 local terms energy: -134.106507 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -418.875208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.261372 (E_RNA) where: Base-Base interactions energy: -330.996 where: short stacking energy: -119.010 Base-Backbone interact. energy: 2.148 local terms energy: -95.413874 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -601.729418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885695 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -167.235998 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.804 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716881 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.002 local terms energy: -165.817251 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.488 (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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -606.366405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611197 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.012 local terms energy: -168.198166 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.864 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -582.864320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137779 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.018 local terms energy: -154.647327 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.743 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -581.538767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766429 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.001 local terms energy: -156.585907 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -592.643318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768497 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.147753 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -565.452235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797114 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -164.514 Base-Backbone interact. energy: 1.358 local terms energy: -148.983679 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.925746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241436 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.042 local terms energy: -143.918759 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -493.847602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.079226 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -133.656 Base-Backbone interact. energy: -0.648 local terms energy: -131.736508 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 12.232 (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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -403.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.251573 (E_RNA) where: Base-Base interactions energy: -298.799 where: short stacking energy: -114.322 Base-Backbone interact. energy: 0.265 local terms energy: -114.718166 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.227161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410458 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.440250 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.375 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: 302 Temperature: 0.950000 Total energy: -613.432183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.432183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.558901 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.000 local terms energy: -166.390106 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.535 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -588.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627553 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.043 local terms energy: -162.574146 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.445503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589049 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.384492 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -586.170114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920456 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.042 local terms energy: -156.071370 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.821 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: 302 Temperature: 1.150000 Total energy: -584.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842758 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.124 local terms energy: -154.786963 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -567.999051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260960 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.159 local terms energy: -146.535040 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -570.410522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640021 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.001 local terms energy: -145.372086 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.099 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: 302 Temperature: 1.300000 Total energy: -486.772234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236270 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.816 local terms energy: -131.766159 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -394.120034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648946 (E_RNA) where: Base-Base interactions energy: -297.680 where: short stacking energy: -104.568 Base-Backbone interact. energy: 0.120 local terms energy: -99.088864 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.451879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789552 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.041 local terms energy: -159.641018 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -607.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027729 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.201 local terms energy: -163.423075 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.737 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039879 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.074690 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274850 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.003 local terms energy: -156.963788 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.258 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -599.602590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927150 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.000 local terms energy: -166.611869 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.371 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: 303 Temperature: 1.150000 Total energy: -573.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733703 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.002 local terms energy: -147.598155 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -570.426533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724645 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.004 local terms energy: -147.220337 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -566.380667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705690 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.309 local terms energy: -143.123757 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -502.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393602 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -145.909 Base-Backbone interact. energy: 0.176 local terms energy: -131.348682 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 13.729 (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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -399.748122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.748122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434341 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -109.787 Base-Backbone interact. energy: 2.866 local terms energy: -112.168265 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.525980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764660 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.156 local terms energy: -165.614640 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.645 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -604.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411805 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.000 local terms energy: -160.370260 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -590.504980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031607 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.000 local terms energy: -156.743133 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -586.054140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166020 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -162.948589 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -590.733921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955148 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -161.487578 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -579.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.621226 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -147.216579 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -568.580119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940157 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.000 local terms energy: -144.208260 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.335 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -554.021956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192617 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.007 local terms energy: -135.444572 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -500.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715772 (E_RNA) where: Base-Base interactions energy: -364.705 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.455 local terms energy: -145.465647 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 8.888 (S_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: 304 Temperature: 1.350000 Total energy: -394.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.649100 (E_RNA) where: Base-Base interactions energy: -293.060 where: short stacking energy: -106.282 Base-Backbone interact. energy: 0.755 local terms energy: -108.343217 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 5.830 (S_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: 305 Temperature: 0.900000 Total energy: -608.188077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.188077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.320073 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.575 local terms energy: -165.865732 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -605.599810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817229 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.002 local terms energy: -157.725876 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.267588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624444 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.007 local terms energy: -157.879845 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932993 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.001 local terms energy: -153.430902 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.881 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.886031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195064 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.002 local terms energy: -156.179754 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760980 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.457 local terms energy: -155.535187 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -582.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359089 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -152.928887 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -564.911223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253634 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.004 local terms energy: -141.721694 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -524.153825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.714730 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.026 local terms energy: -137.426759 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.099 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -398.203655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.203655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.150122 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -103.718 Base-Backbone interact. energy: -1.025 local terms energy: -125.596839 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 7.946 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.741611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792945 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.000 local terms energy: -164.383916 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.486385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773363 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.149 local terms energy: -160.632725 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.740041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862810 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.564145 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -597.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123372 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.935281 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.127967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529043 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -159.279193 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -582.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935908 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.001 local terms energy: -150.519754 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -585.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549184 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.000 local terms energy: -156.051229 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -564.301903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853971 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.006 local terms energy: -146.693064 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -502.917445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.198606 (E_RNA) where: Base-Base interactions energy: -372.473 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.011 local terms energy: -130.714522 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -38.295 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -391.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.507548 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -105.013 Base-Backbone interact. energy: 2.420 local terms energy: -107.885824 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 9.946 (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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.408712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471731 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.041 local terms energy: -159.846525 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -602.718162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776013 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.000 local terms energy: -160.266143 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.889045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910585 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.001 local terms energy: -159.272531 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.695 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -592.733244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130442 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.003 local terms energy: -159.657104 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -571.163790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.485288 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.002 local terms energy: -139.238545 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.136 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -578.969063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266109 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -149.383998 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -572.148929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585260 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.057 local terms energy: -159.201692 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.583 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -506.638899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.638899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.201335 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.020 local terms energy: -128.969948 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -549.304606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494105 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.173 local terms energy: -138.922725 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -48.144 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -402.958706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.958706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223842 (E_RNA) where: Base-Base interactions energy: -305.266 where: short stacking energy: -105.170 Base-Backbone interact. energy: 5.845 local terms energy: -108.802366 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.900599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432872 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.001 local terms energy: -162.845011 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.192 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -604.663698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802986 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.002 local terms energy: -163.656839 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -599.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580106 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.394 local terms energy: -159.412248 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.646 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: 308 Temperature: 1.050000 Total energy: -593.661494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910805 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.015 local terms energy: -157.894363 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -52.086 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.208085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511075 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.000 local terms energy: -150.324878 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -578.694815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019927 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.678400 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -566.474379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767685 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.295 local terms energy: -153.295984 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -500.232708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.232708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543550 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.283 local terms energy: -119.417261 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -550.497634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048053 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.002 local terms energy: -127.650000 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -45.692 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -391.481278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.481278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.489972 (E_RNA) where: Base-Base interactions energy: -289.992 where: short stacking energy: -112.414 Base-Backbone interact. energy: 1.979 local terms energy: -112.476514 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -614.442639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.442639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.776117 (E_RNA) where: Base-Base interactions energy: -447.851 where: short stacking energy: -175.864 Base-Backbone interact. energy: -0.123 local terms energy: -166.802460 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.453 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158106 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.000 local terms energy: -163.122376 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.320 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -585.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303311 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -155.880955 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -587.132688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465866 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -167.168 Base-Backbone interact. energy: 0.106 local terms energy: -154.828983 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -596.139419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600864 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.166 local terms energy: -165.261032 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -572.844590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205200 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.173 local terms energy: -148.352555 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -572.487610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769465 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.003 local terms energy: -160.233210 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -574.411687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819061 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.291 local terms energy: -150.821681 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -499.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121593 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -136.391 Base-Backbone interact. energy: 1.460 local terms energy: -129.251011 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -37.509 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -400.466267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.466267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.858758 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -118.645 Base-Backbone interact. energy: -1.305 local terms energy: -96.234378 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 4.392 (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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467923 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.002 local terms energy: -168.662942 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.192 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: 310 Temperature: 0.950000 Total energy: -601.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153806 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.122 local terms energy: -165.844666 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.085930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164708 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.002 local terms energy: -156.336513 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.575 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: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.468360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957786 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.041 local terms energy: -162.332098 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -589.435298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911972 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.002 local terms energy: -157.341500 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.373 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.821509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033816 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.053 local terms energy: -155.001550 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -580.765358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978040 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.004 local terms energy: -144.131651 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -575.520067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897664 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.290 local terms energy: -150.363317 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.948 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: 310 Temperature: 1.300000 Total energy: -506.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.583665 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -141.164 Base-Backbone interact. energy: 0.204 local terms energy: -122.363041 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -388.684121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.784684 (E_RNA) where: Base-Base interactions energy: -283.539 where: short stacking energy: -106.937 Base-Backbone interact. energy: 1.350 local terms energy: -112.594916 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.654627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680663 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.003 local terms energy: -164.391257 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.346979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569192 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.003 local terms energy: -168.049694 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.790726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266120 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.169 local terms energy: -168.773366 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.220 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -600.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791829 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.197 local terms energy: -162.402070 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.020 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: 311 Temperature: 1.100000 Total energy: -579.426150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613109 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.019 local terms energy: -154.162696 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -580.994589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237899 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -154.922488 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -565.322705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649582 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.186 local terms energy: -144.720181 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -517.339496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.339496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748037 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.603 local terms energy: -132.207855 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -532.515435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.515435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.794591 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -148.659 Base-Backbone interact. energy: 0.031 local terms energy: -139.052386 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -393.941242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735773 (E_RNA) where: Base-Base interactions energy: -294.153 where: short stacking energy: -105.778 Base-Backbone interact. energy: 11.408 local terms energy: -116.991380 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.154867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.154867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265257 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.000 local terms energy: -166.758481 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -607.191237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363483 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.003 local terms energy: -165.175910 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -52.170 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -594.831256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211232 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.241 local terms energy: -154.134726 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -600.377573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526846 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.781496 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -585.077326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376939 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.478 local terms energy: -151.085036 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -52.203 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -569.218296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536805 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.007 local terms energy: -152.327722 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.410 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.484944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905306 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.043 local terms energy: -148.581354 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -542.288405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451545 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.012 local terms energy: -143.904709 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.524548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755974 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.008 local terms energy: -133.269638 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -407.472526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.472526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.182014 (E_RNA) where: Base-Base interactions energy: -305.978 where: short stacking energy: -117.956 Base-Backbone interact. energy: 0.247 local terms energy: -107.451494 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.450417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730718 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.005 local terms energy: -171.832950 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.975 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.432641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937955 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.007 local terms energy: -171.404915 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.825212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309907 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.001 local terms energy: -164.298739 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.042180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174806 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.000 local terms energy: -160.075055 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -578.526875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092474 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.701 local terms energy: -157.622504 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.476 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -565.117646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521326 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.448 local terms energy: -147.839818 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -572.949278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341934 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.157 local terms energy: -156.364484 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.945 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: 313 Temperature: 1.250000 Total energy: -565.248771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474390 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.003 local terms energy: -147.519430 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.363 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -497.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800306 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.670 local terms energy: -110.850265 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -379.087376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.091956 (E_RNA) where: Base-Base interactions energy: -282.833 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.265 local terms energy: -102.993994 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.576887 (E_RNA) where: Base-Base interactions energy: -447.495 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.000 local terms energy: -166.081822 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -601.241821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553029 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.000 local terms energy: -164.144786 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -607.457563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523188 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -168.861 Base-Backbone interact. energy: 0.134 local terms energy: -167.275198 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -590.920668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228424 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -156.063997 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -584.699896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843423 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.998 local terms energy: -163.393452 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.783995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962433 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -147.315014 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -573.877886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426918 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.002 local terms energy: -150.647658 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -559.049233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558141 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.003 local terms energy: -159.363281 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.336 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -520.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.734184 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.070 local terms energy: -132.685144 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -372.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.210836 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -106.148 Base-Backbone interact. energy: 2.159 local terms energy: -111.591108 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 8.363 (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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.818452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991974 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.280 local terms energy: -170.519596 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.724550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122094 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.000 local terms energy: -170.101844 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.963 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -591.364305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549704 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.001 local terms energy: -155.901231 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.185 (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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -593.228699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572630 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.000 local terms energy: -162.902335 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.376872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688104 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.069 local terms energy: -148.543902 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -578.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282243 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.051 local terms energy: -150.855768 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.347 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -563.946847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334158 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.000 local terms energy: -146.947488 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -541.856633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790282 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.009 local terms energy: -137.818785 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -551.928559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400398 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.001 local terms energy: -139.795635 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.217 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -334.606309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.265364 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -93.192 Base-Backbone interact. energy: 2.929 local terms energy: -113.178757 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 21.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -613.206204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.206204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523184 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.000 local terms energy: -171.134682 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.368556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532877 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.287725 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -605.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339957 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.213 local terms energy: -171.211101 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.264 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: 316 Temperature: 1.050000 Total energy: -597.065720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342503 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.006 local terms energy: -161.187744 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.065178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249817 (E_RNA) where: Base-Base interactions energy: -425.958 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.046 local terms energy: -159.246234 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.594 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -578.875504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980414 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.043 local terms energy: -149.292442 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -552.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731442 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.049 local terms energy: -140.492390 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.375 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -561.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344219 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.079555 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.949 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -557.995968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015944 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.001 local terms energy: -142.984270 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.361 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -367.970058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.970058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155468 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.233 local terms energy: -112.309187 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -620.713867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.713867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.057555 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.156 local terms energy: -166.300271 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.693355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828485 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -169.410 Base-Backbone interact. energy: 2.409 local terms energy: -160.387643 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -599.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747708 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -164.717002 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.689150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171190 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.006 local terms energy: -158.710631 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -579.553042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672000 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.904418 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -579.182467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756109 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.613 local terms energy: -154.436331 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -47.914 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -555.359292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.359292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820367 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.002 local terms energy: -150.550651 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -554.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318143 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -143.258695 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.966 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -558.620150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197527 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.002 local terms energy: -144.035458 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -368.573507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.932450 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.655 local terms energy: -103.229854 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.822928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901475 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -166.387173 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -608.147842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369893 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -177.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.227957 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -590.957129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101873 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.004 local terms energy: -155.624163 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562647 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.003 local terms energy: -151.881119 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.506 (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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.951973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374654 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.041 local terms energy: -149.588434 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -572.195620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382152 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.001 local terms energy: -150.938001 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -548.097587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378680 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.009 local terms energy: -138.149082 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -553.570026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672794 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.051 local terms energy: -134.249336 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -543.796813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067456 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.158 local terms energy: -131.878620 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -44.494 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -409.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163054 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.121 local terms energy: -115.019786 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 5.494 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.152955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176968 (E_RNA) where: Base-Base interactions energy: -450.889 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.123 local terms energy: -160.229389 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -597.081481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362922 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.871 local terms energy: -162.011661 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -605.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964982 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.000 local terms energy: -165.769050 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -587.365206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533449 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.580159 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731398 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.148 local terms energy: -150.355248 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.016740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135226 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -151.373206 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.753286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580504 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.026 local terms energy: -137.985567 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -560.262594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506957 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.011 local terms energy: -145.974281 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.852 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -560.257257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927610 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.140 local terms energy: -157.619026 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.033 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -537.455835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413544 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.078 local terms energy: -133.772823 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.342525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364889 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -166.470392 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.279 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.817264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129961 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -165.764693 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -598.858334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947500 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.002 local terms energy: -164.560349 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -593.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249802 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.000 local terms energy: -167.042385 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -574.817953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.817953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027905 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.016 local terms energy: -155.534894 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.913 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -574.520420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967180 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.002 local terms energy: -148.409509 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -573.553382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.553382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851645 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.281 local terms energy: -158.191661 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -555.620891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054092 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -154.551 Base-Backbone interact. energy: 0.854 local terms energy: -146.031049 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -548.395714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718388 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.140 local terms energy: -140.843435 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -549.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404509 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.007 local terms energy: -135.920376 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -49.947 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: 321 Temperature: 0.900000 Total energy: -608.049084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.049084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213143 (E_RNA) where: Base-Base interactions energy: -448.408 where: short stacking energy: -176.136 Base-Backbone interact. energy: -0.005 local terms energy: -159.800805 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.610410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968994 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.002 local terms energy: -159.122953 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -601.089921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383360 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.007 local terms energy: -168.545464 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -585.547106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667304 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.003 local terms energy: -152.728096 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.886 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -586.064101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431335 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.001 local terms energy: -155.243012 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -568.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520571 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.003 local terms energy: -148.327319 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439159 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.002 local terms energy: -147.495262 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -565.246150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668669 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.212 local terms energy: -149.912540 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.908 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -555.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748365 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.003 local terms energy: -143.009492 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -536.991413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.991413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029729 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.026 local terms energy: -133.746634 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -605.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915348 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.864 local terms energy: -156.636666 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -590.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329532 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.002 local terms energy: -151.359203 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.911 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.582779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860017 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.004 local terms energy: -158.909876 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -595.516831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590703 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.015 local terms energy: -166.803448 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -591.758617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871254 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.871911 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863468 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.123 local terms energy: -149.740248 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469230 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.008 local terms energy: -151.134193 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046310 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.042 local terms energy: -144.638352 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -538.908573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640990 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.020 local terms energy: -125.944579 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -549.488815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510115 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -160.279 Base-Backbone interact. energy: 2.443 local terms energy: -144.482620 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.796333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.796333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929405 (E_RNA) where: Base-Base interactions energy: -445.430 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.498486 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -615.830931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.830931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042326 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.010 local terms energy: -169.004805 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -579.091693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262765 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.003 local terms energy: -163.530236 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -605.020272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315995 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.003 local terms energy: -166.659655 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -581.523209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431379 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.003 local terms energy: -159.701335 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -576.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775222 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.045 local terms energy: -151.056652 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.515 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735126 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.001 local terms energy: -143.429538 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -49.355 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -553.246805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.930460 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.162 local terms energy: -134.900660 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -50.263 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -547.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172472 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.007 local terms energy: -129.866991 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -49.986 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -554.640309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.640309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313838 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.002 local terms energy: -145.446463 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -618.651701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.651701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721144 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.001 local terms energy: -170.564188 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711035 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.002 local terms energy: -159.606239 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -605.665577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.088269 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -174.412304 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -574.953216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435755 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.003 local terms energy: -149.371578 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178654 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.000 local terms energy: -162.639783 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.747891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108315 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.011 local terms energy: -157.269244 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.518963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260969 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.023 local terms energy: -147.043498 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -48.477 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -565.184839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351225 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.006 local terms energy: -143.277038 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -559.601058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913756 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.003 local terms energy: -138.125358 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -49.733 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -547.097516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357573 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.005 local terms energy: -132.080585 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.202647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327382 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.165 local terms energy: -163.267791 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -607.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.725080 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -170.005468 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.490 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.199876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498096 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.005 local terms energy: -170.884224 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -586.179913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361440 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -163.946 Base-Backbone interact. energy: 0.264 local terms energy: -151.035059 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -50.577 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: 325 Temperature: 1.100000 Total energy: -571.297657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534818 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.008 local terms energy: -152.599033 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.341346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514781 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.501164 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -556.095863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128466 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.003 local terms energy: -144.494849 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -46.635 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -575.889752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248958 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -144.483191 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -548.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280357 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.001 local terms energy: -142.121802 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -525.529764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.529764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889655 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.005 local terms energy: -138.824135 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -608.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.708189 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.000 local terms energy: -167.544272 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -607.915640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.257994 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.003 local terms energy: -164.259912 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.063 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.695719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885355 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.022 local terms energy: -161.412532 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.461598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858731 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.000 local terms energy: -171.119673 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -595.699466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953140 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.691236 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.479 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -569.854385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287915 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.582 local terms energy: -155.093709 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -557.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261272 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.010 local terms energy: -134.651706 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -573.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976952 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.291 local terms energy: -151.127324 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.217 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -572.192202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791446 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.315 local terms energy: -157.071669 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -531.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885861 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.002 local terms energy: -146.032431 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444400 (E_RNA) where: Base-Base interactions energy: -451.826 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.041 local terms energy: -158.251051 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -607.647363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880068 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.290 local terms energy: -165.459878 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.126307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430915 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.006 local terms energy: -164.023553 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -598.997328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260818 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.004 local terms energy: -158.153126 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.041370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495512 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.042 local terms energy: -153.746323 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -580.602753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050435 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.296 local terms energy: -154.715101 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -550.427206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435562 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.576 local terms energy: -145.202853 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.008 (S_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: 327 Temperature: 1.250000 Total energy: -572.221593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318439 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.003 local terms energy: -152.820792 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.300 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -554.080781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584972 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -137.895095 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.032 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -548.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968054 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.292 local terms energy: -164.508249 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.149434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.149434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424880 (E_RNA) where: Base-Base interactions energy: -445.512 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -162.912015 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -52.468 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.776925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808473 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.004 local terms energy: -160.526100 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -593.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943769 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.124 local terms energy: -148.299835 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.967 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752936 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.001 local terms energy: -160.689684 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.979 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -579.120723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290224 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -159.221437 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.881 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.134861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791923 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -160.893 Base-Backbone interact. energy: 1.392 local terms energy: -164.411591 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.799 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -568.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604566 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.003 local terms energy: -144.248892 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -561.648734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087966 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -140.362649 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -546.678399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044335 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -157.695 Base-Backbone interact. energy: 1.606 local terms energy: -146.189319 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -547.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513704 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.013 local terms energy: -136.892968 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -50.586 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -610.600658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.600658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768862 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.582 local terms energy: -165.755868 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.934041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055285 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.128 local terms energy: -160.668977 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -593.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372994 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.418210 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.043 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -590.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680215 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.898947 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.235069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582842 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.001 local terms energy: -151.104841 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.266 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -581.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443227 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.180 local terms energy: -152.475269 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -561.441302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958959 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.588 local terms energy: -142.022344 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.731 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -570.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754200 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.002 local terms energy: -143.095004 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -559.773066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950866 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.640 local terms energy: -152.888423 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -550.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.292579 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.001 local terms energy: -146.482204 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.052 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.852511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211208 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.211 local terms energy: -163.110004 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -603.573850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711241 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.632 local terms energy: -166.719408 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.046 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: 330 Temperature: 1.000000 Total energy: -597.617110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713639 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.228 local terms energy: -166.198988 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.969 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: 330 Temperature: 1.050000 Total energy: -590.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449618 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.011 local terms energy: -156.735681 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.703 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199128 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.050 local terms energy: -152.323542 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083332 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.451 local terms energy: -135.169809 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -567.160690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711299 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.005 local terms energy: -141.702596 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.610 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -567.320112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536587 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.289 local terms energy: -152.068887 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -546.131965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387843 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.006 local terms energy: -138.776269 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -570.539579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848738 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.251 local terms energy: -147.359711 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.884638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031424 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.002 local terms energy: -166.173724 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -601.777387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311415 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.282 local terms energy: -163.989187 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.753911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989784 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.004 local terms energy: -149.320042 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -593.154928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605235 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -164.757224 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.616305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065417 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.966750 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.910159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135072 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.041 local terms energy: -159.143873 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.545 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: 331 Temperature: 1.200000 Total energy: -565.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215553 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.009 local terms energy: -155.386482 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.226 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -564.125814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342574 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -140.532748 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -569.058958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230695 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.003 local terms energy: -151.210384 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -560.759646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162605 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -144.330026 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.235738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556806 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.001 local terms energy: -171.024314 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065382 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -168.288964 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -596.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525890 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.123 local terms energy: -158.723590 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.524662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771802 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.004 local terms energy: -149.963012 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.605 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.055455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477766 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.010 local terms energy: -150.321124 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -50.061 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -584.581566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730530 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -160.600812 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.595910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872206 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.084 local terms energy: -155.757027 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -555.750656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.750656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080501 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.006 local terms energy: -142.777626 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.035 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -554.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482686 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.042 local terms energy: -142.778393 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -555.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973612 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.480 local terms energy: -142.641204 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.636011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764459 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.001 local terms energy: -159.523505 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -614.718221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.909419 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -171.184718 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.947 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761076 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.126 local terms energy: -162.978141 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.608 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -587.774279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324118 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.035265 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.100442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464787 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.012 local terms energy: -157.429343 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -584.671926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970459 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.009 local terms energy: -154.318799 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -576.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151116 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -156.396615 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -560.896710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451935 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.001 local terms energy: -134.817771 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -536.804582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145202 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.189 local terms energy: -136.855263 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -566.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354493 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.025 local terms energy: -153.996209 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.230819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429422 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.124 local terms energy: -166.854943 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -613.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.742677 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.002 local terms energy: -167.453898 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -52.242 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -597.078794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253956 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.239 local terms energy: -162.453983 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196107 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.159 local terms energy: -155.529656 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -586.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191320 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.212 local terms energy: -163.788679 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -589.354170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673306 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.588 local terms energy: -159.954616 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -574.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688407 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.000 local terms energy: -149.832895 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.400 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -555.049788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.049788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579231 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.003 local terms energy: -142.590269 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.436 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -540.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075642 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.024 local terms energy: -134.831377 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -546.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.764973 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.004 local terms energy: -120.575412 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.493837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802452 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.002 local terms energy: -163.666688 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.059 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686429 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.003 local terms energy: -164.773484 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.610302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791005 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.000 local terms energy: -159.297840 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -602.694747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028762 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.244 local terms energy: -168.758844 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.127 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: 335 Temperature: 1.100000 Total energy: -592.736058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068546 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.008 local terms energy: -160.813300 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.612315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836761 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.704 local terms energy: -146.461871 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.441952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713583 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.008 local terms energy: -137.534863 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -572.505313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870500 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.201 local terms energy: -149.009920 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.417 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -559.465061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769792 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.035 local terms energy: -157.986867 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.771 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -545.582231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197649 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.002 local terms energy: -134.846027 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -47.884 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035499 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.000 local terms energy: -159.566064 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.944723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093231 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.041 local terms energy: -161.317499 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.563488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683538 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.004 local terms energy: -160.047911 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.238 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -601.945426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062861 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.003 local terms energy: -160.305620 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.541415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259557 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.003 local terms energy: -150.664681 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -565.303827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446843 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.240 local terms energy: -139.003521 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -573.498813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684413 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.131 local terms energy: -145.703997 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -565.856657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169696 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.157 local terms energy: -142.633213 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -547.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341218 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.014 local terms energy: -139.797223 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -553.344725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048980 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.579 local terms energy: -140.220927 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.035214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196184 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.000 local terms energy: -172.241130 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297979 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.001 local terms energy: -160.407391 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.338 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -598.549598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904286 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.004 local terms energy: -155.961389 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.635 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.473831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835558 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.000 local terms energy: -168.569476 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -580.655325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889044 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.005 local terms energy: -145.533976 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.180646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405366 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -158.867985 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.272 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -563.759848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333079 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.003 local terms energy: -145.680155 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.311606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715977 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.004 local terms energy: -138.289242 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -48.007 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -558.011918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.256096 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.001 local terms energy: -145.584773 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -540.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853088 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.576 local terms energy: -133.788561 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972038 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.003 local terms energy: -169.535731 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.307 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: 338 Temperature: 0.950000 Total energy: -598.887539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027021 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.001 local terms energy: -152.815014 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -52.640 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.671739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860433 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.003 local terms energy: -150.405770 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.041786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677292 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -154.240005 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -575.681637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935489 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.011 local terms energy: -151.744777 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703037 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.157 local terms energy: -143.280960 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -574.712502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.712502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817907 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.575 local terms energy: -146.588108 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -555.707038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775193 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.002 local terms energy: -146.386784 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -555.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399420 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.018 local terms energy: -148.874003 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -541.611620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182565 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.009 local terms energy: -140.435354 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -604.371694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.371694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740557 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -162.505191 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -607.550153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660036 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.044 local terms energy: -159.413589 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.119894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325860 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.123 local terms energy: -159.539890 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099197 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.006 local terms energy: -155.303418 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -573.225534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845866 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.002 local terms energy: -151.607014 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.839669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229770 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.003 local terms energy: -157.519420 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.683 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -565.759110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.116373 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.005 local terms energy: -147.115843 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.893 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -568.259184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515575 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.003 local terms energy: -148.722840 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.526 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -539.880552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.492849 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.006 local terms energy: -130.376491 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -550.286615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667334 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.005 local terms energy: -141.076912 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.455 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -611.915850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.915850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955910 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -170.401310 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613043 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.002 local terms energy: -166.052683 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -595.088647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254266 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.005 local terms energy: -158.190481 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.562 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: 340 Temperature: 1.050000 Total energy: -596.542007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866089 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.001 local terms energy: -154.225703 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.000 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.939645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520105 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -156.998878 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412604 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.126 local terms energy: -154.608021 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -565.704043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362686 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.000 local terms energy: -152.385428 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.859537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198597 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -142.002399 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.930800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306946 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.046 local terms energy: -133.687965 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -535.953240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475172 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.074 local terms energy: -142.987809 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.580 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.708634 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.003 local terms energy: -166.655981 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -605.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236837 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.002 local terms energy: -162.806335 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.136 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: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -596.234041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440132 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -160.289002 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -576.831879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206994 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.122 local terms energy: -148.971331 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -578.442897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696355 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.592 local terms energy: -149.836188 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.143 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854840 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.003 local terms energy: -149.910617 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -553.635527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717246 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.001 local terms energy: -145.236010 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.475 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -560.080451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215326 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -142.138701 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.023 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -554.669915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400931 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.002 local terms energy: -143.214264 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -547.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.827789 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.575 local terms energy: -141.116232 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.623 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -613.715802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.715802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.922720 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.177 local terms energy: -161.853846 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -598.965024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129885 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.280 local terms energy: -157.254983 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.165 (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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.421922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737491 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -169.718225 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -581.294265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963390 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.006 local terms energy: -155.916967 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -572.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048328 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -163.975 Base-Backbone interact. energy: 0.028 local terms energy: -143.922512 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -572.946253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064511 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.020 local terms energy: -143.528706 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.037314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398997 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.013 local terms energy: -149.456120 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.228 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -556.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036687 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.003 local terms energy: -146.355566 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.469 (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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -550.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077358 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.003 local terms energy: -129.894110 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -536.556395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.556395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497760 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.003 local terms energy: -136.159588 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.090399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243969 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.003 local terms energy: -162.236556 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.334788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636527 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.591 local terms energy: -165.414217 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.591312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900089 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.001 local terms energy: -160.683874 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -588.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128472 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.238 local terms energy: -162.709065 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -592.481205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738478 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.590 local terms energy: -154.827419 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.583237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734210 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.169 local terms energy: -156.441101 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.079 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -572.937389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343265 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.007 local terms energy: -155.414736 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -558.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872900 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.280 local terms energy: -147.625979 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -542.728006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875813 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.002 local terms energy: -130.423869 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.148 (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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -530.736036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012570 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.011 local terms energy: -131.663343 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -599.757025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976045 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.845515 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.108407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215293 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.002 local terms energy: -158.288703 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.322273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843922 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.252 local terms energy: -153.787684 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -587.647545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115902 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.002 local terms energy: -155.134156 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.855126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148400 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.394672 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -570.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015935 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.001 local terms energy: -143.597777 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.574 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: 344 Temperature: 1.200000 Total energy: -568.628510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006534 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.014 local terms energy: -154.451236 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -554.422978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607057 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.006 local terms energy: -154.825357 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -554.136319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480613 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.005 local terms energy: -138.802409 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.317 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -547.935672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268979 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.214 local terms energy: -130.241445 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.314192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423178 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.675234 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -604.993921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387512 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.123 local terms energy: -157.749018 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.183 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.868049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516011 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.047 local terms energy: -165.096843 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -49.887 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.128736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680560 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.002 local terms energy: -167.742160 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.765658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199037 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.377314 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.058695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.170017 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.000 local terms energy: -154.449739 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.553 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -567.277085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671772 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -150.239360 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.265775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560329 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.003 local terms energy: -124.652745 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -545.781935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228737 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.036 local terms energy: -134.470586 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -45.232 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -529.695364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983780 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.007 local terms energy: -127.506652 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -44.542 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -609.391379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.921597 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.001 local terms energy: -168.415507 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.839 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.373752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637895 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.261246 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319987 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.041 local terms energy: -168.175464 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.552569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764234 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.280 local terms energy: -159.692710 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.285197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.285197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472070 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.043 local terms energy: -154.472466 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.058 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -570.116207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634953 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.002 local terms energy: -145.392923 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -563.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102906 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.163 local terms energy: -147.138829 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -545.634811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.634811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914322 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.159 local terms energy: -131.604993 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -46.520 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -563.612795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019239 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -136.673581 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -539.830202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652691 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.012 local terms energy: -135.284545 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -611.012339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261370 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -167.877610 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.279407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545107 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.012 local terms energy: -157.458678 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -599.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996196 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.001 local terms energy: -157.999167 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -587.556755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090389 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.000 local terms energy: -165.344590 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -575.574290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725367 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.001 local terms energy: -148.781091 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.219793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712125 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.123 local terms energy: -150.747270 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.106 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -571.900420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255366 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.042 local terms energy: -147.360662 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.373 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -562.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344869 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -145.664546 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -559.793962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948566 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -135.550008 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -554.695305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105401 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.116 local terms energy: -141.812989 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.221633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.221633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.417310 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -165.871904 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.217 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.807227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344930 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.000 local terms energy: -163.810547 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.564 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226525 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.340017 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.094401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290583 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -151.240005 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.697 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.559513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761591 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.003 local terms energy: -158.241085 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -48.902 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -571.745441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791861 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.005 local terms energy: -144.328270 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.033950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256843 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.041 local terms energy: -146.826271 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -557.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.805888 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.005 local terms energy: -144.945407 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -560.511536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686593 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -162.629 Base-Backbone interact. energy: 0.248 local terms energy: -141.698115 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -553.582563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879706 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.003 local terms energy: -136.647649 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.696776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812531 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.566349 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.083317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259602 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.003 local terms energy: -162.846166 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.132763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385960 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.179 local terms energy: -159.161524 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -590.126230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680323 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.042 local terms energy: -160.407575 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -569.237627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692496 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.042 local terms energy: -147.386304 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.531017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751008 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.002 local terms energy: -150.152949 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -547.977402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322993 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.035 local terms energy: -147.581637 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -47.722 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -566.141403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595766 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.206 local terms energy: -144.785086 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.197 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -557.230766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840374 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -139.180033 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -537.222357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486209 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.002 local terms energy: -125.098377 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -46.320 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.712870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923434 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.000 local terms energy: -168.141530 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -52.982 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -608.904446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.021773 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.003 local terms energy: -164.136243 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.753 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -594.643134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939070 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.850935 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.913944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427073 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.002 local terms energy: -144.465848 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.954487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061125 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.002 local terms energy: -151.298275 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -562.947952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182146 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.005 local terms energy: -141.542165 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -566.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153796 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.124 local terms energy: -151.289755 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -539.589384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.589384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005361 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.177 local terms energy: -138.828523 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -548.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.243491 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.002 local terms energy: -136.703874 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -47.596 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -553.297213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798084 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -161.634 Base-Backbone interact. energy: 1.689 local terms energy: -147.263667 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936719 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.002 local terms energy: -165.646637 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.306 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.356030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513081 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.002 local terms energy: -163.260728 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.898 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: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.844072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387579 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.003 local terms energy: -169.510101 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.768 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.389518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769334 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.651 local terms energy: -145.252859 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -581.133491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338077 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.280 local terms energy: -155.245390 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -590.855506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532199 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.007 local terms energy: -161.584758 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -569.704195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883233 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.002 local terms energy: -143.865293 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -50.239 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: 351 Temperature: 1.250000 Total energy: -555.302439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630503 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.033 local terms energy: -133.853900 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -46.873 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: 351 Temperature: 1.300000 Total energy: -544.857584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129202 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.009 local terms energy: -140.357219 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -45.923 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -550.167857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297060 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.200 local terms energy: -145.044525 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.586 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.882135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112678 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.023 local terms energy: -172.172076 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.746 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.899269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123867 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -168.145109 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.907107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274372 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.000 local terms energy: -153.015002 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -595.736543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093343 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.002 local terms energy: -164.072525 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -584.908723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247247 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.123 local terms energy: -148.101721 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -573.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622553 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.003 local terms energy: -148.120218 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.377 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381672 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.006 local terms energy: -146.375671 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.535 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -556.709140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589425 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.002 local terms energy: -150.636791 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -47.303 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -567.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398579 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.028 local terms energy: -138.296152 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -532.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198529 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.001 local terms energy: -127.482339 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.009658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024499 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.124 local terms energy: -161.854335 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -605.541646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611478 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.001 local terms energy: -159.865347 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.723 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.416761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661564 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.000 local terms energy: -159.027544 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.788 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083166 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.729462 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -583.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367200 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.003 local terms energy: -157.851133 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -51.125 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: 353 Temperature: 1.150000 Total energy: -577.327905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896735 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.499 local terms energy: -151.329369 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.224210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087715 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.003 local terms energy: -153.889109 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.864 (S_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: 353 Temperature: 1.250000 Total energy: -569.148358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685830 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -158.165 Base-Backbone interact. energy: 0.167 local terms energy: -159.749394 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -554.807937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407411 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.005 local terms energy: -138.446151 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -524.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842568 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.591 local terms energy: -122.147143 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -46.568 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956836 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.001 local terms energy: -163.970556 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.452016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838384 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.000 local terms energy: -158.557288 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.464087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642789 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -150.052696 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -597.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131284 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.920219 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.183607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601141 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -160.745922 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.831 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -581.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811736 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.002 local terms energy: -163.744882 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -570.191193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715497 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -149.880076 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.494 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: 354 Temperature: 1.250000 Total energy: -567.001891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246894 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.002 local terms energy: -127.097506 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -549.314862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688050 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.124 local terms energy: -147.969094 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -550.350663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.026384 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.001 local terms energy: -147.593053 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -611.422412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875099 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.697225 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227440 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.003 local terms energy: -157.857083 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -591.998301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311671 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.043 local terms energy: -158.297529 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -49.885 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: 355 Temperature: 1.050000 Total energy: -592.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067209 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.002 local terms energy: -166.255651 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -591.094817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193725 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -153.257288 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.636 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -584.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146326 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.043 local terms energy: -152.454664 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -567.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921895 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.000 local terms energy: -143.520049 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -576.479024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695007 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.239 local terms energy: -146.659760 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.682 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: 355 Temperature: 1.300000 Total energy: -559.426146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728290 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.280 local terms energy: -138.003567 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -558.747334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505603 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.024 local terms energy: -158.716512 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.668166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775481 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -174.557657 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -598.888427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230984 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.886691 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.870086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160488 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.001 local terms energy: -160.111935 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.546 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.672256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031580 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.002 local terms energy: -159.201691 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -583.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891877 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -167.528 Base-Backbone interact. energy: 2.803 local terms energy: -155.106379 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -580.413314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729033 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.003 local terms energy: -160.271951 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.378 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -574.207824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493601 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.575 local terms energy: -153.107579 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.286 (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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -566.308395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864936 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.001 local terms energy: -154.132484 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.690 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -557.852063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192465 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.157 local terms energy: -143.810988 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -550.353229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437904 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.125 local terms energy: -125.699982 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388990 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.003 local terms energy: -167.709048 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -602.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402087 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.001 local terms energy: -168.669615 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.361 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -594.787750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070726 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.950852 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.670775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929130 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.005 local terms energy: -158.189038 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -590.039214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265590 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.058 local terms energy: -151.552596 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -584.130226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256362 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -154.203367 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -566.979677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262818 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.005 local terms energy: -147.881328 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -575.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637467 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -148.730975 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -563.743793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942605 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.282 local terms energy: -138.099358 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -547.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.337162 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.002 local terms energy: -135.303417 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.850515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297064 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.239255 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.939 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -608.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826235 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.003 local terms energy: -168.719416 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.435239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572697 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.000 local terms energy: -166.329877 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.686568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904265 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.123 local terms energy: -153.102476 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.870 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -586.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099697 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.003 local terms energy: -151.128157 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -588.235748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466947 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.002 local terms energy: -157.218433 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -573.556223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663727 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.002 local terms energy: -148.931465 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -557.806517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.781204 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.577 local terms energy: -143.704617 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -541.397902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877481 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.215 local terms energy: -136.070790 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -47.826 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -553.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863187 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.288 local terms energy: -144.173592 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -48.216 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.022542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307181 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.813 local terms energy: -166.891351 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -48.455 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -603.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954661 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -170.025368 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -604.719406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070045 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.125 local terms energy: -171.066274 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -586.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035798 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.164 local terms energy: -156.195552 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.661035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077059 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.114 local terms energy: -154.004321 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.054 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501683 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.008 local terms energy: -147.599109 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.801 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -568.978645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261688 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -163.309 Base-Backbone interact. energy: 0.382 local terms energy: -148.297154 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.020955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197873 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.152 local terms energy: -142.733645 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.305 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -555.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670123 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.057 local terms energy: -139.264576 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -556.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563054 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.004 local terms energy: -143.934088 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.833 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278699 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.132 local terms energy: -167.272559 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.449 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426773 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.287700 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.889 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.341728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615051 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.001 local terms energy: -165.094203 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -53.024 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.643363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805183 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.760634 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500645 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.002 local terms energy: -150.957875 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -570.505804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758145 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -167.483 Base-Backbone interact. energy: 0.497 local terms energy: -140.985642 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.098943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751694 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.003 local terms energy: -144.590842 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -564.077290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.077290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906340 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.213 local terms energy: -154.034712 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -554.901055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073109 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -162.110 Base-Backbone interact. energy: 0.783 local terms energy: -136.982910 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -560.951033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156830 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.019 local terms energy: -142.167952 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.107 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -621.810690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.810690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.909687 (E_RNA) where: Base-Base interactions energy: -453.598 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.000 local terms energy: -168.311416 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.410 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: 361 Temperature: 0.950000 Total energy: -599.445982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835403 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.002 local terms energy: -170.513187 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.131 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -602.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330911 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.000 local terms energy: -165.666164 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.812252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021752 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.003 local terms energy: -147.256594 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.848 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -584.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345678 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.080 local terms energy: -162.357103 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.296578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686290 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.000 local terms energy: -163.884459 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -558.650877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767904 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.046 local terms energy: -139.329623 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -46.099 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -577.231106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742080 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.003 local terms energy: -155.919564 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.806 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.710325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200565 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.058 local terms energy: -143.629321 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -546.972440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343892 (E_RNA) where: Base-Base interactions energy: -398.336 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.697 local terms energy: -148.575907 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.702118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760604 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.001 local terms energy: -157.773809 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -598.560564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849754 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.043 local terms energy: -159.063707 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -46.098 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: 362 Temperature: 1.000000 Total energy: -599.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769884 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.280 local terms energy: -156.202418 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.890 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: 362 Temperature: 1.050000 Total energy: -597.009044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341624 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.163 local terms energy: -164.956516 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -596.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364560 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.008 local terms energy: -163.974228 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -572.875150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247657 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.008 local terms energy: -153.380162 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.230 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -562.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079455 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.015 local terms energy: -142.991983 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -558.354462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661449 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.036 local terms energy: -142.161542 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -557.865844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993291 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.247 local terms energy: -154.509688 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -543.838878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344892 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -147.692 Base-Backbone interact. energy: 0.465 local terms energy: -144.250151 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.534219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703720 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.002 local terms energy: -158.655765 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.717264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846830 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.007 local terms energy: -152.303773 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -47.392 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.130368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291934 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -159.840415 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -590.442854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870352 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.491958 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.356 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -582.869144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181644 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.001 local terms energy: -158.746914 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -576.648947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822267 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.371769 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.098404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546615 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.007 local terms energy: -157.084570 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.262534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.262534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670907 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.004 local terms energy: -135.350317 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -552.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081852 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.009 local terms energy: -146.196987 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -554.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717166 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -145.979798 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.178511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465369 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -155.152756 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.054 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.249768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339810 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.002 local terms energy: -164.490362 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -602.774426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068353 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.006 local terms energy: -174.168902 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633679 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.001 local terms energy: -161.597723 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.875751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.875751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626852 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -167.021 Base-Backbone interact. energy: 0.278 local terms energy: -151.518075 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -573.837997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.837997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031000 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.006 local terms energy: -139.919943 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -577.960020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260023 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.005 local terms energy: -150.738088 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.939 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -552.696623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974093 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.003 local terms energy: -148.239898 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -563.967053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175146 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -142.088473 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.939 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -546.909733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949046 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.012 local terms energy: -145.199854 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.391 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -609.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365280 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.351799 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.405144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.474556 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.077174 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.969 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.371138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621677 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.675943 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675539 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.001 local terms energy: -154.714488 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.326193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747561 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.244 local terms energy: -158.487908 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.736737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330338 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.000 local terms energy: -155.930715 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.681 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -575.291479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454355 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.003 local terms energy: -158.315239 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -556.681458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076095 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.002 local terms energy: -144.976363 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.434 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -549.856871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505085 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.006 local terms energy: -140.779608 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -550.484825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810349 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.004 local terms energy: -147.771111 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.577517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818974 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.001 local terms energy: -166.552739 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.237 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -611.323873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467860 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -174.853 Base-Backbone interact. energy: -0.041 local terms energy: -165.319989 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.728921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016090 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.556545 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.223809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394705 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.000 local terms energy: -162.565709 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -587.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040572 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.004 local terms energy: -152.352689 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.856846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155289 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.009 local terms energy: -150.417162 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -573.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536872 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.011 local terms energy: -145.417426 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.927 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -564.846184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430173 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.590 local terms energy: -141.960792 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -550.741281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.741281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909373 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.002 local terms energy: -137.903586 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -536.471354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730951 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.469 local terms energy: -128.542819 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.862592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.862592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940259 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.586718 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.775 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.874377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314682 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.003 local terms energy: -163.599222 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -602.472072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692809 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -176.086 Base-Backbone interact. energy: -0.008 local terms energy: -164.910112 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.298 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.898615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091872 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.739961 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -581.267894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008430 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.005 local terms energy: -149.400434 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.115630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581564 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.041 local terms energy: -155.387465 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -561.450257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028954 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.001 local terms energy: -145.809624 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.483 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -556.926300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322794 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.717 local terms energy: -148.347007 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -555.896683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077237 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.637 local terms energy: -145.744419 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.646 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.754213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220062 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.003 local terms energy: -137.546686 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -47.809 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.215977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403339 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.010 local terms energy: -163.108254 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -604.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455378 (E_RNA) where: Base-Base interactions energy: -449.913 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.000 local terms energy: -154.542131 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.258 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.584616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884756 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.004 local terms energy: -159.528290 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -52.141 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176236 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.338 local terms energy: -160.099245 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.843 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -576.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107088 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.004 local terms energy: -142.424298 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -575.591755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001531 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.030 local terms energy: -153.092539 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.204 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -569.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489854 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.005 local terms energy: -142.543826 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.195 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: 368 Temperature: 1.250000 Total energy: -566.807595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248327 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.361 local terms energy: -143.568632 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.576495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129017 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -144.971433 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -549.679201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934479 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.001 local terms energy: -138.932357 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.468 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658352 (E_RNA) where: Base-Base interactions energy: -451.698 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.001 local terms energy: -156.960418 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.250072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396791 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.576 local terms energy: -156.797750 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.282 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: 369 Temperature: 1.000000 Total energy: -603.210085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.624574 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.402 local terms energy: -165.080814 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223979 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -170.079 Base-Backbone interact. energy: 0.195 local terms energy: -149.694811 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -591.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562958 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.004 local terms energy: -160.008732 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -570.643888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897742 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.002 local terms energy: -147.030497 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -46.867 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: 369 Temperature: 1.200000 Total energy: -567.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361196 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.004 local terms energy: -149.134898 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.881 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: 369 Temperature: 1.250000 Total energy: -562.491137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862749 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -150.642 Base-Backbone interact. energy: 0.742 local terms energy: -151.304144 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -563.432299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725360 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.001 local terms energy: -149.174592 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -562.778580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004975 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.001 local terms energy: -132.974698 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677855 (E_RNA) where: Base-Base interactions energy: -453.669 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.008170 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763061 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.000 local terms energy: -168.795350 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.754962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378420 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -155.517683 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -45.467 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -590.886591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029582 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.161 local terms energy: -159.118304 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.642 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.880926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181100 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -153.268890 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.598 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.968297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221025 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.981495 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.223995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972927 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.002 local terms energy: -149.104225 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -565.147459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364867 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.169 local terms energy: -143.859541 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -561.310093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523416 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.001 local terms energy: -142.792827 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -549.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528781 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.001 local terms energy: -148.494706 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -48.019 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -602.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063276 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.280 local terms energy: -160.739657 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.845 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.724207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036409 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.003 local terms energy: -162.357309 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.653338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779500 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.002 local terms energy: -156.300082 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.129089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438488 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.128 local terms energy: -153.053423 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.630 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248214 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.161 local terms energy: -150.031870 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.098995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399914 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.284 local terms energy: -150.117410 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.672 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -572.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320609 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.000 local terms energy: -155.201398 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.825 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -557.195294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660101 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.158 local terms energy: -134.216472 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -555.143067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403550 (E_RNA) where: Base-Base interactions energy: -406.371 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.035 local terms energy: -148.997673 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -551.964819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557836 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.009 local terms energy: -140.986797 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.408 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: 372 Temperature: 0.900000 Total energy: -608.075869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154723 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.000 local terms energy: -159.781554 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.055615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128485 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -158.642517 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.974234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420554 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.005 local terms energy: -156.097172 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.698 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.045242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124013 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.350887 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -591.883908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286559 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.991600 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -581.504714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695141 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.165 local terms energy: -147.723822 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -566.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562831 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.006 local terms energy: -139.211600 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -577.477839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634174 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.011 local terms energy: -153.481379 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.808 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -557.671602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.307537 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.049 local terms energy: -148.744914 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -553.337328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624578 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.128 local terms energy: -142.900455 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.372 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.909229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.909229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931652 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.141195 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.340 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -598.727106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295684 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.000 local terms energy: -163.063664 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.316 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019532 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.002 local terms energy: -152.207998 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -586.404163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606750 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.604 local terms energy: -159.328387 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -574.708754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366947 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.000 local terms energy: -150.978832 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.704 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -579.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273659 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.006 local terms energy: -156.308047 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.412 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -563.888983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102024 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.000 local terms energy: -143.413656 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -544.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139482 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.067 local terms energy: -140.010528 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -571.220580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653463 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.242 local terms energy: -145.589023 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.576 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: 373 Temperature: 1.350000 Total energy: -538.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435356 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.007 local terms energy: -139.509773 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.722385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166096 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.044 local terms energy: -161.158926 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008671 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -167.419278 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817552 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.002 local terms energy: -155.101664 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496105 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.004 local terms energy: -153.385739 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -581.682431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089368 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.589 local terms energy: -155.055922 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -51.328 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -579.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.048903 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.003 local terms energy: -156.578751 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.999 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -556.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020190 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.025 local terms energy: -147.624976 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.106 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -548.733296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984273 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.006 local terms energy: -147.430120 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -542.916239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147727 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.312 local terms energy: -129.917657 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.166 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -536.612899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845262 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.347 local terms energy: -130.526518 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -45.095 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -609.032149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.032149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136327 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -167.132509 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -602.121046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269296 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.548450 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.669 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: 375 Temperature: 1.000000 Total energy: -591.081042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425322 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.020 local terms energy: -159.713296 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607382 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.000 local terms energy: -162.097163 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.961528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015030 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.051 local terms energy: -140.653698 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.847 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.313141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558325 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.214 local terms energy: -150.492750 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.544 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -561.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452430 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.044 local terms energy: -152.950086 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.864 (S_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: 375 Temperature: 1.250000 Total energy: -568.588518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919998 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.003 local terms energy: -148.217813 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -541.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.420907 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -126.679663 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -548.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712209 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.454 local terms energy: -134.669281 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -47.879 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.459207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724390 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.001 local terms energy: -159.404399 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -602.763477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877030 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.001 local terms energy: -164.389054 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.587788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706231 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.001 local terms energy: -150.290122 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -580.575751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881910 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.002 local terms energy: -154.263172 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.255042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400014 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.006 local terms energy: -148.846480 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.991 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -589.343322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880014 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.003 local terms energy: -161.706862 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.896 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -562.589103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209161 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.043 local terms energy: -143.984112 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -560.812650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066189 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.004 local terms energy: -142.974960 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -562.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965857 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.000 local terms energy: -144.275435 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -554.430618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122683 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.004 local terms energy: -136.871088 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.881077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957433 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.003 local terms energy: -164.471634 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -51.730 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.859979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886030 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.002 local terms energy: -162.443014 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -601.216604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431275 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.041 local terms energy: -155.481291 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.791 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -581.908865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269463 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.474 local terms energy: -151.916784 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -46.695 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: 377 Temperature: 1.100000 Total energy: -582.833448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363408 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.003 local terms energy: -149.220951 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.577 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.034497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077024 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.238 local terms energy: -144.827915 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.147 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332932 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.002 local terms energy: -152.224299 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.149 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: 377 Temperature: 1.250000 Total energy: -559.562746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615439 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.020 local terms energy: -144.440933 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -564.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167212 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.005 local terms energy: -140.223829 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -47.614 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -548.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319923 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.015 local terms energy: -140.582516 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.041267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499899 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.042 local terms energy: -169.579374 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.379 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -609.375999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422458 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -167.758841 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.001 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.834096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.834096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233511 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.000 local terms energy: -161.570971 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.120 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: 378 Temperature: 1.050000 Total energy: -580.572560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788759 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.002 local terms energy: -147.766096 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.306226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587187 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.001 local terms energy: -158.648552 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.594 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: 378 Temperature: 1.150000 Total energy: -584.073673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433650 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.006 local terms energy: -154.228695 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -576.412579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726540 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.762100 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.689290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970105 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.030 local terms energy: -133.551580 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -556.921291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528138 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -160.502 Base-Backbone interact. energy: 6.714 local terms energy: -152.900247 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -50.476 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -555.721274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806130 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.005 local terms energy: -138.557936 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -613.145749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292105 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.003 local terms energy: -162.828615 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716843 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.110337 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039009 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.299817 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.181717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381361 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.006 local terms energy: -162.630206 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.770285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904752 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.024 local terms energy: -157.235645 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.660169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894865 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.003 local terms energy: -161.182149 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.297848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704113 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.000 local terms energy: -150.634344 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -561.026169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.026169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399160 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -156.328 Base-Backbone interact. energy: 0.525 local terms energy: -149.389285 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.302 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -549.429168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645769 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.014 local terms energy: -132.701976 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -555.053200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555311 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.006 local terms energy: -137.900155 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.118 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999292 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.173 local terms energy: -168.846361 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -602.294731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587169 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.123 local terms energy: -162.505173 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -594.342891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396701 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.007 local terms energy: -166.903162 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -585.059841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298509 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.042 local terms energy: -152.436282 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.341 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.881267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968726 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -158.356300 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.091 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -587.155434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.697209 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.000 local terms energy: -168.034708 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579504 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.126 local terms energy: -141.947103 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -49.753 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -559.795020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152612 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.283 local terms energy: -143.496329 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.582 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.875018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776052 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -128.308008 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -550.307789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009665 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -135.356441 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.278 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373498 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.007 local terms energy: -169.881420 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.534 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -607.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117165 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.000 local terms energy: -163.650802 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -597.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014260 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -165.137378 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.204 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -599.095020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554724 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.123 local terms energy: -167.602664 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.009821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311003 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.004 local terms energy: -154.639754 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -570.718165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930105 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.240 local terms energy: -143.506922 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.770 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.611798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987611 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.002 local terms energy: -143.215323 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.553 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: 381 Temperature: 1.250000 Total energy: -575.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922493 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.004 local terms energy: -152.945931 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.964 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -547.753071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048613 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -155.434 Base-Backbone interact. energy: 1.387 local terms energy: -135.327227 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -556.010651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368322 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.127 local terms energy: -138.026251 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -608.776001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043951 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.163 local terms energy: -165.542102 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.714 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.616780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682123 (E_RNA) where: Base-Base interactions energy: -442.817 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.002 local terms energy: -167.263123 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440850 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -154.789273 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.796 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -578.759762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978665 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.002 local terms energy: -142.930996 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -586.771518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021234 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.002 local terms energy: -163.897603 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -562.213985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615981 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -138.661087 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -582.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658399 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -158.090695 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.508 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -563.916402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361741 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.018 local terms energy: -158.440182 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -551.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696533 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.003 local terms energy: -149.489762 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -546.125668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712769 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.575 local terms energy: -131.008856 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -604.612312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.612312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032741 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.001 local terms energy: -163.747747 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.516 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: 383 Temperature: 0.950000 Total energy: -604.502708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740874 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.000 local terms energy: -159.973681 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -601.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785448 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -175.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.563645 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -591.447142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940241 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.252393 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.296 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.180620 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.240 local terms energy: -150.745811 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.530293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822210 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.159 local terms energy: -142.365413 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.124149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355186 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.000 local terms energy: -144.912777 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -559.660653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933036 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -156.474 Base-Backbone interact. energy: 0.009 local terms energy: -144.665908 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -552.795701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759122 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.004 local terms energy: -141.963416 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -550.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451781 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.002 local terms energy: -141.771531 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.326516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377510 (E_RNA) where: Base-Base interactions energy: -450.244 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.005 local terms energy: -162.128109 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.860745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197547 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.002 local terms energy: -161.375013 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -600.457813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517241 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.240 local terms energy: -156.196007 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685921 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -152.294526 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.613 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -593.520307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.796721 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.302 local terms energy: -154.556267 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -590.695792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958895 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.003 local terms energy: -155.108865 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -568.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431373 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.000 local terms energy: -152.567576 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.996 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -557.572983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.572983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844133 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.314 local terms energy: -149.167833 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -576.551259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795482 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.001 local terms energy: -149.897283 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -554.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845433 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.285 local terms energy: -149.884289 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.197757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226916 (E_RNA) where: Base-Base interactions energy: -445.665 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.000 local terms energy: -165.561102 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.171 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -604.517729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706479 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.413 local terms energy: -160.483923 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -597.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885118 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.005 local terms energy: -159.005920 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.513 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.727915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061151 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -155.120736 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -591.060404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.060404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180639 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.000 local terms energy: -155.855611 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -587.733118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158104 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.009 local terms energy: -156.647503 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -572.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409164 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.004 local terms energy: -145.778423 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -577.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897692 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.002 local terms energy: -148.285748 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.488996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129385 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.005 local terms energy: -132.265795 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -50.492 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -543.507123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895436 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.002 local terms energy: -147.024868 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448865 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.002 local terms energy: -163.226853 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.706 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.374422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.374422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493480 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.012 local terms energy: -166.048337 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.283 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -599.737682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923638 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.042 local terms energy: -171.066040 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -594.305779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663405 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.002 local terms energy: -159.192520 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.961 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: 386 Temperature: 1.100000 Total energy: -591.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704941 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.003 local terms energy: -148.952693 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -576.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.202275 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.053 local terms energy: -150.390101 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -579.273107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564045 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.156 local terms energy: -143.064779 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.671 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -584.618814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987367 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.172 local terms energy: -151.901240 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.440 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: 386 Temperature: 1.300000 Total energy: -555.726397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321277 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.029 local terms energy: -154.805983 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -545.138663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661246 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.001 local terms energy: -137.044013 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -614.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.291440 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.000 local terms energy: -167.553624 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.052779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192095 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.000 local terms energy: -159.341888 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -599.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078392 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.041 local terms energy: -164.359795 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -52.673 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -598.726398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383708 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.001 local terms energy: -159.838409 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -574.868544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192328 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.205507 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -578.684307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839929 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -165.845 Base-Backbone interact. energy: -1.058 local terms energy: -151.716564 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -576.073699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.486862 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.123 local terms energy: -142.924129 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -571.264459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623351 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.003 local terms energy: -158.455644 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -556.900896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259835 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.002 local terms energy: -144.856408 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -538.878286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778235 (E_RNA) where: Base-Base interactions energy: -392.681 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.002 local terms energy: -147.094969 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.933470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237321 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.197 local terms energy: -167.374203 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -601.060042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126332 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.450612 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018721 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.280 local terms energy: -157.363254 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -593.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756240 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.279 local terms energy: -159.316623 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.536960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833168 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.002 local terms energy: -152.546612 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.873 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: 388 Temperature: 1.150000 Total energy: -574.720067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841587 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.003 local terms energy: -153.826653 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.999945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184930 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.033 local terms energy: -153.267791 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -558.698514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024610 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.037 local terms energy: -151.591133 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -551.149816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515463 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.001 local terms energy: -138.953481 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -45.567 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: 388 Temperature: 1.350000 Total energy: -539.354308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159534 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.003 local terms energy: -134.971370 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -602.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174916 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.125 local terms energy: -161.565787 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.073960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510573 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.007 local terms energy: -167.195310 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561049 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.041 local terms energy: -164.282464 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -52.322 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.342875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.342875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478434 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -154.932017 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -589.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142437 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.073 local terms energy: -157.179371 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.025990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154817 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -146.066822 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.433 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -577.921915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096230 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.633 local terms energy: -148.814254 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -552.988860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782396 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -140.724664 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -550.600379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751082 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.001 local terms energy: -144.223295 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -548.236572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483517 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.006 local terms energy: -147.026604 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.309571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.309571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608938 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.000 local terms energy: -170.287574 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -602.234972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.234972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.283818 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -166.923482 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -598.775513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917732 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.628 local terms energy: -160.395759 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -52.398 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -581.420491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703660 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.005 local terms energy: -135.527288 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -45.219 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.833463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895552 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -168.618 Base-Backbone interact. energy: 0.798 local terms energy: -143.444665 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104360 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.008 local terms energy: -149.494099 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -47.941 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -580.428684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874794 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.001 local terms energy: -154.509351 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -544.948122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612065 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.000 local terms energy: -141.605382 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -569.111164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219038 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.003 local terms energy: -156.593980 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -549.358024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008147 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.003 local terms energy: -144.314321 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.462915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.462915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704776 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.044 local terms energy: -168.215778 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -599.720815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800969 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.001 local terms energy: -166.759704 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -52.335 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.138880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.138880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323085 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.000 local terms energy: -152.310128 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.344799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378449 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.312764 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -586.960232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235126 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.004 local terms energy: -148.481263 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -570.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767958 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.997303 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -567.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610658 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.002 local terms energy: -153.404812 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -567.862367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199703 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.577 local terms energy: -145.990503 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -565.404183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366530 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.000 local terms energy: -151.884900 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -547.646231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.864776 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.012 local terms energy: -137.728972 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.600 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.932014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051033 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.005 local terms energy: -167.777352 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.215 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: 392 Temperature: 0.950000 Total energy: -598.906793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.069350 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -169.197523 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -605.228022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398958 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.006 local terms energy: -160.164257 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.917985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985093 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.004 local terms energy: -153.736695 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -582.920683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234154 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.518009 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.822 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.082246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361410 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.014 local terms energy: -144.352845 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.110 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -572.478925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818921 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -155.229993 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -557.989046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500143 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -140.232836 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -49.331 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: 392 Temperature: 1.300000 Total energy: -554.305602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.305602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564926 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.001 local terms energy: -149.545031 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.384 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -543.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035739 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.043 local terms energy: -141.186590 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -614.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.060421 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.577 local terms energy: -173.033040 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.335057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372048 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.003 local terms energy: -164.578390 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -602.475171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617685 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.002 local terms energy: -168.163803 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.904474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092357 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.004 local terms energy: -154.863183 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -581.212991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765602 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.575 local terms energy: -147.563160 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -576.893097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760520 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.000 local terms energy: -162.591131 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.650 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -563.902436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021418 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.001 local terms energy: -147.751331 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -564.069751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736548 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.291 local terms energy: -148.125539 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -554.243297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705003 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.172 local terms energy: -142.106749 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -554.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.812427 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.124 local terms energy: -149.798765 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.470 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -610.005601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.005601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313061 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.410665 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.509648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853470 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.042 local terms energy: -167.564094 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -588.706678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818225 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.149 local terms energy: -159.338368 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.966 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: 394 Temperature: 1.050000 Total energy: -592.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692973 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.001 local terms energy: -151.025051 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.705 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.669459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965279 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.123 local terms energy: -150.352130 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.467 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: 394 Temperature: 1.150000 Total energy: -575.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411926 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.000 local terms energy: -162.883531 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.073 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -560.169616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435326 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.002 local terms energy: -148.309159 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.959945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322361 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.239 local terms energy: -134.991443 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -552.887537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737221 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.010 local terms energy: -140.887037 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.850 (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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -544.736709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293083 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.002 local terms energy: -144.673468 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.090976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263603 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.156 local terms energy: -164.610233 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.271 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -611.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255347 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.000 local terms energy: -167.394956 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.148595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238692 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.004 local terms energy: -151.893257 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.594454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049605 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.593 local terms energy: -149.261679 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -585.545448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791346 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.239 local terms energy: -152.782001 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -568.007494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395964 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.004 local terms energy: -152.983144 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -571.828756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412034 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -146.229887 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.084 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.065658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171161 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.070 local terms energy: -132.717594 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -550.675210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496568 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.287 local terms energy: -138.907971 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -49.590 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: 395 Temperature: 1.350000 Total energy: -551.021282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182900 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.212 local terms energy: -138.085208 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.070 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.096602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354477 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.000 local terms energy: -165.932624 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.755 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -600.216037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327634 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.049 local terms energy: -165.135383 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559338 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.002 local terms energy: -150.203523 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -592.567701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801819 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.000 local terms energy: -155.134674 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.981 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -567.641653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885837 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.036 local terms energy: -148.478628 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.788097 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.026 local terms energy: -149.784439 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -566.374322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.374322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499477 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.003 local terms energy: -149.115217 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -548.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338201 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.273 local terms energy: -139.002376 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -562.458362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048430 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.510 local terms energy: -141.101057 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.739 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: 396 Temperature: 1.350000 Total energy: -552.232142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010984 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.001 local terms energy: -142.344221 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.090 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397929 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.001 local terms energy: -161.501528 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -49.744 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -599.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017848 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.001 local terms energy: -159.118601 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.968369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559401 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.002 local terms energy: -156.345188 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.012 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.069455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482221 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.079 local terms energy: -151.620406 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.895 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037651 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.122 local terms energy: -157.300471 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.058543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647161 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.003 local terms energy: -150.708947 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -568.988045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304898 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.008 local terms energy: -153.114158 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -568.056022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657002 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.268 local terms energy: -145.026492 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -549.567446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330594 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.440 local terms energy: -145.524536 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -543.459842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746042 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.124 local terms energy: -145.031151 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.125 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.502661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.502661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.733641 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.042 local terms energy: -164.484930 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.666 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -610.178480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325955 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.513218 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.845 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: 398 Temperature: 1.000000 Total energy: -594.100356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376463 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.002 local terms energy: -155.493439 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.277564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479774 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.041 local terms energy: -149.634512 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -572.927209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223813 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.180511 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.520647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779051 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.002 local terms energy: -147.101541 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.035 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -570.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623236 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.575 local terms energy: -145.560247 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.726378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278610 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.002 local terms energy: -150.439594 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -546.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128910 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.420 local terms energy: -140.671439 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.118 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -561.918119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689840 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -164.159 Base-Backbone interact. energy: 0.358 local terms energy: -143.538275 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -51.422 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.962340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102087 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.001 local terms energy: -158.707818 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.318 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.239942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670949 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -157.735846 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -595.862076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993171 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.001 local terms energy: -163.565366 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -580.801489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174525 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.178 local terms energy: -152.846004 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -584.924393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106493 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.008 local terms energy: -148.684908 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -576.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580761 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.081609 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -49.755 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -561.992419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172992 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.005 local terms energy: -140.765056 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.215523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437569 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.004 local terms energy: -143.376388 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -565.174582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819820 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.013 local terms energy: -145.682814 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -554.774990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513337 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.002 local terms energy: -144.209405 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.703 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.331681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781768 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.002 local terms energy: -160.415518 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.868 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045829 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.000 local terms energy: -168.938976 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -585.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848269 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.576 local terms energy: -152.343757 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.469305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020491 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.309017 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.343163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605540 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.398 local terms energy: -153.713568 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.946 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: 400 Temperature: 1.150000 Total energy: -574.288479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144938 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.290281 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -571.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989655 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.002 local terms energy: -144.396649 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.899 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -551.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108858 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -157.327 Base-Backbone interact. energy: 0.398 local terms energy: -143.232590 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -540.466362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645158 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -153.594 Base-Backbone interact. energy: 0.223 local terms energy: -131.809791 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -541.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702815 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -156.790 Base-Backbone interact. energy: 0.746 local terms energy: -135.642353 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.424 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -605.518356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901810 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -170.297199 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -599.949252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277136 (E_RNA) where: Base-Base interactions energy: -447.557 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.126 local terms energy: -152.930541 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.990568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023948 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.072 local terms energy: -152.278776 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986784 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.005 local terms energy: -153.291221 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -582.008797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468698 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.001 local terms energy: -150.338928 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.325536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583133 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.002 local terms energy: -153.200014 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.697 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -564.864589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268420 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.508 local terms energy: -147.435171 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -555.627705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226731 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.010 local terms energy: -141.728037 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -576.271542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505921 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.205 local terms energy: -155.682312 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.151 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -545.969628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.969628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207789 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.044 local terms energy: -135.203498 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -599.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120936 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.001 local terms energy: -159.397801 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.699072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872316 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.232158 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.437 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.806808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.806808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955642 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.028 local terms energy: -164.342040 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -587.768142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111461 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.006 local terms energy: -157.755316 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.870 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.796103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192897 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.042 local terms energy: -153.496086 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.488633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706598 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.254 local terms energy: -159.554222 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -561.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641595 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.033 local terms energy: -143.125954 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -554.766641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026602 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.122 local terms energy: -135.813573 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.232869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467270 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.001 local terms energy: -145.502863 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -553.209338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661923 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.003 local terms energy: -146.285303 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -612.492415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.492415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.792654 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.002 local terms energy: -166.358117 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.666445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271027 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.017 local terms energy: -158.771279 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.438 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.328579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.328579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586562 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.245 local terms energy: -174.151588 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -575.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564590 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.005 local terms energy: -148.158358 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -579.865015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346996 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.290 local terms energy: -147.344688 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.843519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444470 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.010 local terms energy: -149.379574 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -573.874741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171391 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -150.040324 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.332 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -564.117526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605796 (E_RNA) where: Base-Base interactions energy: -410.382 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.375 local terms energy: -153.848502 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.780 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -557.382405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750186 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.006 local terms energy: -141.036161 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -560.870041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324285 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.001 local terms energy: -150.663071 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.108836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342413 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -168.925 Base-Backbone interact. energy: 0.246 local terms energy: -161.868559 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.245831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613659 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.486708 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.578883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863748 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.007467 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -51.218 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.610183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.971319 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.239 local terms energy: -160.771866 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.066 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -574.682318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052708 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.575 local terms energy: -152.910826 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.263084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559836 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.016 local terms energy: -159.188822 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.581091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170455 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.752 local terms energy: -156.158711 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -564.340482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946443 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.004 local terms energy: -140.121889 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -551.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689958 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.002 local terms energy: -152.283851 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -543.022008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314092 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.167 local terms energy: -133.555184 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.409 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.009066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.009066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.258874 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -169.110222 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.250 (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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.508148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684067 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.003 local terms energy: -167.164532 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -584.205899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392154 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.017 local terms energy: -151.822454 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.681 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: 405 Temperature: 1.050000 Total energy: -575.186510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278828 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.111042 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.974 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.603323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778492 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.042 local terms energy: -159.131185 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.684668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808184 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.002 local terms energy: -156.601308 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -567.356375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604583 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.003 local terms energy: -137.344209 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -569.695473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789030 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.005 local terms energy: -143.384343 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -556.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859164 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -133.861257 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -534.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545908 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.002 local terms energy: -140.262216 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.516 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.707813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922825 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.125 local terms energy: -165.283705 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -611.283055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437671 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.157 local terms energy: -166.900069 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.088 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: 406 Temperature: 1.000000 Total energy: -587.718895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869025 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.675372 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -582.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.555967 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.005 local terms energy: -142.081755 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.562 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -592.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841592 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.018 local terms energy: -151.499429 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -578.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024418 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.000 local terms energy: -153.217771 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.466646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573040 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.002 local terms energy: -142.912841 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105861 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.479 local terms energy: -149.298105 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -543.056912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424566 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -139.135803 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -547.937957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487631 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.010 local terms energy: -143.805972 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950473 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.010 local terms energy: -161.423841 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -599.242002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.242002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277394 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.008 local terms energy: -156.284040 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.965387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137174 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.123 local terms energy: -167.390257 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.088179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313708 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -163.488894 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.588 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.892143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605300 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.221 local terms energy: -149.398304 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -569.139875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107062 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.164 local terms energy: -152.766608 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.249 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -570.144995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188013 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.002 local terms energy: -146.962036 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -551.008894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065245 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.361 local terms energy: -139.675229 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -564.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745849 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.164 local terms energy: -137.865948 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -551.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797689 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -148.222797 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -617.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.635618 (E_RNA) where: Base-Base interactions energy: -453.714 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.006 local terms energy: -163.916332 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -589.131739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360076 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -156.650928 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -603.795070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184743 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.009 local terms energy: -163.250874 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -590.167258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300875 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.000 local terms energy: -156.959006 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.254 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -585.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507753 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.739778 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.577 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -566.232083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506456 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.002 local terms energy: -139.523117 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -548.572867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428746 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.002 local terms energy: -146.890070 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -574.168561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815742 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.044 local terms energy: -155.000230 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.139 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -552.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437596 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.003 local terms energy: -137.246652 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -50.379 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -562.479062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300322 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.002 local terms energy: -136.710042 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.918142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971656 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.041 local terms energy: -164.762380 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -52.419 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -612.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522940 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.000 local terms energy: -167.535985 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.276 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.064189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188992 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.013 local terms energy: -147.648033 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.675136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297304 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.316 local terms energy: -156.555378 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.841 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -584.651480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167403 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.008 local terms energy: -150.065675 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -562.402414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733672 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.005 local terms energy: -138.094976 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -568.144076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388975 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.067 local terms energy: -142.927201 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.032 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -559.416100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782091 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.050 local terms energy: -144.972602 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -48.703 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -565.313622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960110 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.242 local terms energy: -147.131224 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -556.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257805 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.005 local terms energy: -150.023429 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.600 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: 410 Temperature: 0.900000 Total energy: -613.416734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762155 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.000 local terms energy: -166.323240 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.395510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705037 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.003 local terms energy: -164.027677 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -52.401 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278426 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.009 local terms energy: -160.355128 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.017886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084658 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.007 local terms energy: -158.284236 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.849001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988426 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.003 local terms energy: -153.152904 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -590.378129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575325 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.004 local terms energy: -154.444865 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -577.184019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733522 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.000 local terms energy: -144.903582 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -561.703173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172756 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.043 local terms energy: -148.731224 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.378 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: 410 Temperature: 1.300000 Total energy: -571.475445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619566 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -157.449 Base-Backbone interact. energy: 0.003 local terms energy: -151.373923 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.294 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -554.490989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053171 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.001 local terms energy: -134.911528 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -47.532 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659275 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.074 local terms energy: -167.022961 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335534 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.066 local terms energy: -158.417820 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.033 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -602.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116952 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.301 local terms energy: -160.800396 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.476 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907143 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.001 local terms energy: -157.816753 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -578.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856435 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.004 local terms energy: -146.350171 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -576.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826283 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.002 local terms energy: -150.621821 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -575.894615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221018 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.002 local terms energy: -150.454195 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.379 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -557.543241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308296 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -141.667514 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.712 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -554.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390777 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.003 local terms energy: -148.477520 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -555.948433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087915 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.002 local terms energy: -145.289149 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.780 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.736367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088545 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.007 local terms energy: -165.539717 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.157109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421922 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.002 local terms energy: -149.749863 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -591.546565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187583 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.096254 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.880 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -591.957977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981603 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.163 local terms energy: -156.451928 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -582.425568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775567 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.004 local terms energy: -149.545937 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -46.940 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -582.179146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249948 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.002 local terms energy: -146.727869 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -564.053990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.053990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531823 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.004 local terms energy: -138.647364 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -562.301391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958568 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.003 local terms energy: -144.326797 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -550.804544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262113 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.003 local terms energy: -145.304984 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -540.134276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841429 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.003 local terms energy: -131.918027 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.305006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482770 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.002 local terms energy: -165.828387 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -607.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145590 (E_RNA) where: Base-Base interactions energy: -442.192 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.004 local terms energy: -165.949626 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.846 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.778864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038244 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.012366 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -590.936582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170848 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -164.701 Base-Backbone interact. energy: 0.337 local terms energy: -155.917977 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.695855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810005 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.002 local terms energy: -145.662127 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -51.694 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -570.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.666750 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.002 local terms energy: -144.556891 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -571.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944809 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.004 local terms energy: -162.209469 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -569.421180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648629 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.001 local terms energy: -150.908539 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.286 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -551.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674652 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.000 local terms energy: -144.911053 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -48.431 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -562.652752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.994219 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.213 local terms energy: -144.766442 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.272489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625236 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -164.625513 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -600.774169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953098 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.000 local terms energy: -160.718642 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -611.660341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667991 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.004 local terms energy: -163.211671 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.177 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.452258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769442 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.746332 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -577.905250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041335 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.001 local terms energy: -161.202992 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.774 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -576.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259441 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -161.074 Base-Backbone interact. energy: 1.949 local terms energy: -152.900837 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -564.038932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407092 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.000 local terms energy: -151.518698 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -566.204106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445524 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -143.819453 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -47.737 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -549.237195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805794 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.001 local terms energy: -139.787706 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.703667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366565 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.008 local terms energy: -135.770936 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -45.263 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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.855250 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.123 local terms energy: -165.734396 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -609.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822522 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -176.359 Base-Backbone interact. energy: 0.558 local terms energy: -166.977698 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.066 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.935012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061468 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.299 local terms energy: -155.301188 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.058 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -591.507445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708436 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.606938 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -579.391246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595176 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -166.028 Base-Backbone interact. energy: 0.068 local terms energy: -150.238935 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.384650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466142 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.370 local terms energy: -143.498934 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -575.301926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595555 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.156 local terms energy: -143.089411 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -560.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895762 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.125 local terms energy: -146.499255 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -48.996 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -551.415137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926659 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.001 local terms energy: -147.804205 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -558.214822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643339 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.020 local terms energy: -143.652447 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -610.529885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748289 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -164.612281 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371609 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.003 local terms energy: -167.300317 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.450 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -595.249882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356142 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.000 local terms energy: -153.782411 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.507373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898228 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.631 local terms energy: -164.710054 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -577.095589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382021 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.038 local terms energy: -155.444354 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -565.884956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456319 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.672650 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -565.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251238 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.001 local terms energy: -150.738231 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -565.293888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646720 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.009 local terms energy: -149.983672 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.079 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -563.593553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832950 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -151.241145 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -545.755099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.405734 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.187 local terms energy: -142.920983 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.604106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806418 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.043 local terms energy: -167.716642 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.608 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: 417 Temperature: 0.950000 Total energy: -602.888064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050281 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.635833 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -593.402727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587740 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.003 local terms energy: -152.389399 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.977 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: 417 Temperature: 1.050000 Total energy: -589.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427847 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.174 local terms energy: -159.925907 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.899 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -571.306029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602342 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.003 local terms energy: -134.164751 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.048 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.604753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978226 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.314 local terms energy: -153.480793 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -573.277212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769679 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.814 local terms energy: -159.718629 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -577.799551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977560 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.006 local terms energy: -150.077522 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -549.710344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261163 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.053 local terms energy: -139.614850 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.183 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -532.555596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329776 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.241 local terms energy: -137.832814 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.639 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.558049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816182 (E_RNA) where: Base-Base interactions energy: -451.431 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.002 local terms energy: -157.383412 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.993 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -607.394898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.394898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.726233 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -172.799 Base-Backbone interact. energy: 0.210 local terms energy: -168.285639 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -604.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025656 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.002 local terms energy: -164.570984 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256870 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.001 local terms energy: -163.185866 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -592.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272266 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.002 local terms energy: -151.813448 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067795 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.805000 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.506 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: 418 Temperature: 1.200000 Total energy: -566.934729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210297 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.246 local terms energy: -159.324744 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -565.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343011 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.003 local terms energy: -154.826855 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -546.063418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.063418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521501 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.000 local terms energy: -138.861608 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -553.025597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898893 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.123 local terms energy: -134.669244 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -46.734 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.407155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561662 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.041 local terms energy: -171.333468 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.991845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.991845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125442 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.001 local terms energy: -167.093942 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.846 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179342 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.002 local terms energy: -155.038753 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297355 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -166.793 Base-Backbone interact. energy: 1.495 local terms energy: -162.513237 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -588.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069644 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.004 local terms energy: -162.616883 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -576.744321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196907 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.290 local terms energy: -146.975504 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -558.827801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292954 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.093 local terms energy: -146.358226 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -557.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753278 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.075 local terms energy: -151.974861 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -555.307223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.667836 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.001 local terms energy: -137.089067 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -48.672 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -550.416165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691308 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -154.155 Base-Backbone interact. energy: 0.031 local terms energy: -135.257398 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -611.746295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824007 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.009 local terms energy: -165.826712 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.910794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.910794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.083397 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.000 local terms energy: -165.070801 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.811066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.098494 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.001 local terms energy: -169.465067 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041362 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.004 local terms energy: -162.062845 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171248 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.158 local terms energy: -152.030923 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -45.943 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.121913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523295 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.756259 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.375 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: 420 Temperature: 1.200000 Total energy: -574.492076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896376 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.003 local terms energy: -145.059501 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.922330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.698836 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.001 local terms energy: -137.115271 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -46.532 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.195245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584644 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.004 local terms energy: -145.554779 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -543.718407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104443 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -156.916 Base-Backbone interact. energy: 0.891 local terms energy: -142.676081 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.359 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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -614.665785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876071 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.002 local terms energy: -171.724847 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.195 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.361822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.361822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637917 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.001 local terms energy: -162.215147 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -595.911732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087529 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.000 local terms energy: -161.220955 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.353 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: 421 Temperature: 1.050000 Total energy: -593.776710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881892 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.578594 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -53.733 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.283210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755068 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.003 local terms energy: -146.880990 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -596.134141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534496 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.005 local terms energy: -159.682006 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -52.773 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -579.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290738 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.003 local terms energy: -152.084445 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.348 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -567.056667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430484 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.496747 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -536.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745444 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.085 local terms energy: -127.112575 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -549.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586213 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.632 local terms energy: -150.429102 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -608.789609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862338 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -162.091999 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.986 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858612 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.165 local terms energy: -169.279410 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -603.654391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972532 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -166.068628 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -588.951940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405328 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.122 local terms energy: -160.290409 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.576 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -593.509818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953839 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.002 local terms energy: -162.475787 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -559.828463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227701 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.001 local terms energy: -140.143921 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.152606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678726 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.003 local terms energy: -164.943684 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.294784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424690 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -154.278 Base-Backbone interact. energy: 0.382 local terms energy: -160.428692 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.086 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -559.136853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423755 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.010 local terms energy: -141.013766 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -555.122600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146535 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.160 local terms energy: -156.288128 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.573 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.253159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.253159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368714 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.001 local terms energy: -169.502144 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -50.097 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: 423 Temperature: 0.950000 Total energy: -605.015750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205370 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -166.280467 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.769576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949226 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.238 local terms energy: -159.236383 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.814615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963187 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.588 local terms energy: -158.903889 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.658 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -589.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070882 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -161.531647 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -583.674218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946298 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.808100 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -552.939001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807333 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.122 local terms energy: -145.459010 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.575 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -562.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957802 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.188613 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -564.292395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840000 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.001 local terms energy: -144.781335 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -50.107 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -546.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517189 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.000 local terms energy: -144.850298 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -46.541 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -619.353990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.353990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.509769 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.042 local terms energy: -171.842829 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.451 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -598.857286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156127 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.044 local terms energy: -162.950556 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.577 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.763572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.826739 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.002 local terms energy: -161.096029 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -602.887597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126810 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.002 local terms energy: -163.993517 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.594 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -583.576403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828426 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.576 local terms energy: -161.406049 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -582.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243438 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.102388 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -566.890552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149130 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.002 local terms energy: -144.514783 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.733224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295349 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.042 local terms energy: -133.872080 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -550.633983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501167 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -132.375490 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -560.683686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581550 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.042 local terms energy: -143.655150 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.360 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.916773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003855 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -168.911107 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.087 (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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -596.002487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052868 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.000 local terms energy: -160.774015 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.050 (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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -603.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749470 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.002 local terms energy: -169.351915 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.658346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848146 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.003 local terms energy: -153.393091 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040621 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.002 local terms energy: -158.330015 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -568.799003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158414 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.042 local terms energy: -151.387116 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -564.613906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027293 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -139.055870 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -558.731942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056960 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.158 local terms energy: -140.117165 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -545.458963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.458963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549649 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.003 local terms energy: -141.605136 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.775 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: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -562.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709578 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.191 local terms energy: -148.660228 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -48.393 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.835303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.835303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854525 (E_RNA) where: Base-Base interactions energy: -450.047 where: short stacking energy: -176.354 Base-Backbone interact. energy: -0.002 local terms energy: -160.805542 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -601.193228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.343830 (E_RNA) where: Base-Base interactions energy: -443.192 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.829448 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -591.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959106 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.970183 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.411405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634150 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.166 local terms energy: -145.855312 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.574 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: 426 Temperature: 1.100000 Total energy: -583.332870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510316 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.000 local terms energy: -152.018712 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -589.330518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837085 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.011 local terms energy: -156.581429 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.067 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -566.195621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276504 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.004 local terms energy: -150.572344 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -555.024530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.343751 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.002 local terms energy: -139.824113 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.912339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185094 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.004 local terms energy: -144.866558 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -44.737 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -542.809009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.809009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195387 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.005 local terms energy: -139.159740 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -49.657 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.545402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.545402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791279 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.576 local terms energy: -169.540140 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.674 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.728683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.934565 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.001 local terms energy: -159.713319 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.909 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.549750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943848 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.240 local terms energy: -156.479075 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.524663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934381 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.003 local terms energy: -164.678166 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -586.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452139 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.011 local terms energy: -159.151262 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -50.779 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401592 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.255 local terms energy: -153.034428 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.926 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -573.880753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214023 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.008 local terms energy: -149.408942 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -561.140689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487968 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.414 local terms energy: -152.056180 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -545.810806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210617 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.012 local terms energy: -141.910490 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -49.007 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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -541.639538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867703 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -153.616 Base-Backbone interact. energy: 1.557 local terms energy: -137.467171 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.208364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284771 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.006 local terms energy: -158.734275 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.385 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.996683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.359972 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.131 local terms energy: -166.117559 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -52.431 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.511874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790009 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -171.473125 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.788642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076276 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.043 local terms energy: -150.507529 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.235 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -585.985217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067327 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.172 local terms energy: -156.879992 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.309758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988270 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.003 local terms energy: -155.500140 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804103 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.627 local terms energy: -154.878112 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -547.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509555 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.003 local terms energy: -135.605941 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -564.023652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463395 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.042 local terms energy: -152.115538 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -537.996509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398613 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.001 local terms energy: -144.895319 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -613.345458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452727 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -171.569046 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -602.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704297 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.571 local terms energy: -161.177447 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -602.120484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323282 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.579 local terms energy: -165.673585 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386523 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.360 local terms energy: -158.845792 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -587.117974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322299 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.081601 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.757 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910712 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -146.558975 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -572.694902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945765 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.240 local terms energy: -150.467086 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.964 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -555.565354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306802 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.005 local terms energy: -144.199101 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.768 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -555.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830251 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.001 local terms energy: -139.093447 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -546.600512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031158 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -139.072460 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -47.838 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -617.262226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.262226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555818 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.000 local terms energy: -172.217473 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -49.331 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -609.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.668766 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.000 local terms energy: -162.917386 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047225 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.000 local terms energy: -155.128716 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -592.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476498 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.002 local terms energy: -166.106384 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.663598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708214 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.022 local terms energy: -158.648071 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.151950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655698 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.002 local terms energy: -146.217308 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -563.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915359 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.002 local terms energy: -136.739388 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -561.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178516 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -140.396364 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -47.691 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: 430 Temperature: 1.300000 Total energy: -560.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771944 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.002 local terms energy: -146.404673 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -541.997723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769304 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.270 local terms energy: -135.184407 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -48.628 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -609.856180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172220 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.413 local terms energy: -162.199763 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973643 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.239 local terms energy: -165.475450 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -51.132 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: 431 Temperature: 1.000000 Total energy: -598.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268505 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.156 local terms energy: -168.471572 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293422 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.234142 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.230 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: 431 Temperature: 1.100000 Total energy: -580.349026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493818 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -143.941194 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.402566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739376 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -152.004505 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -51.422 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -572.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881107 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -152.261386 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -550.700119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105667 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.523730 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -552.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950439 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.128 local terms energy: -148.925491 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -554.873723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411657 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.300 local terms energy: -144.278311 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.056813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427204 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.325633 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.067368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.474444 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.001 local terms energy: -170.874532 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557732 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.008 local terms energy: -164.592499 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -593.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957124 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.311513 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -585.716168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239488 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.400 local terms energy: -146.746240 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -582.895611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458073 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.004 local terms energy: -163.206564 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.613733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653026 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.735 local terms energy: -149.252193 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.448 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -555.149535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243636 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.870 local terms energy: -146.230791 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -555.364225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555758 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.013 local terms energy: -132.786362 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -544.394179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.721941 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.007 local terms energy: -126.612330 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652961 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.000 local terms energy: -166.623913 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.672 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -608.734924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.734924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851890 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.002 local terms energy: -162.638486 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.334 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302029 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -166.965 Base-Backbone interact. energy: 0.167 local terms energy: -164.119090 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -587.120472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391136 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -153.252135 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.937249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167242 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.001 local terms energy: -155.416561 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.538 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: 433 Temperature: 1.150000 Total energy: -571.079773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364525 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.001 local terms energy: -150.226764 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -553.764218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083247 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.575 local terms energy: -141.333565 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697233 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.001 local terms energy: -147.470472 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.876 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -542.612012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.888357 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.159 local terms energy: -138.940541 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -542.101246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.101246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467711 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -155.284 Base-Backbone interact. energy: 0.649 local terms energy: -136.808827 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.926 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.341627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465274 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.608658 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.096 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -606.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000181 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.000 local terms energy: -165.416095 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.042 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -595.332632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384058 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.006 local terms energy: -165.493904 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.611478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999534 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.003 local terms energy: -161.043989 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -581.549929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839359 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.002 local terms energy: -143.407436 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -582.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795636 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -154.236462 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.712 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -570.738435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878465 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -150.364653 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.941 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -553.836279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220989 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.020 local terms energy: -138.809605 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -49.416 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: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -562.835387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270403 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.002 local terms energy: -145.690772 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.829 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: 434 Temperature: 1.350000 Total energy: -542.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.107810 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.018 local terms energy: -141.648983 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.142 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -607.067365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.067365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186208 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.002 local terms energy: -168.244939 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.070732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.321829 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.000 local terms energy: -165.807622 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249130 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.835540 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.464131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627490 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.001 local terms energy: -155.368065 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056545 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.000 local terms energy: -153.562603 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.782 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: 435 Temperature: 1.150000 Total energy: -582.810498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881953 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -152.282481 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -561.509608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786431 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.245 local terms energy: -137.942837 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -557.307402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565781 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -144.317536 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.803 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -548.313643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073845 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -157.078 Base-Backbone interact. energy: 3.546 local terms energy: -147.644316 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -46.468 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -551.213673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463710 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.013 local terms energy: -139.398439 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.619 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -615.051639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.180804 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.002 local terms energy: -171.099813 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -604.338872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441473 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.041 local terms energy: -161.298326 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.002308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121971 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.000 local terms energy: -167.582296 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.642 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.391024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435988 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.251 local terms energy: -175.275970 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.763796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961029 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.002 local terms energy: -161.392935 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -52.069 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: 436 Temperature: 1.150000 Total energy: -571.795889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242514 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.000 local terms energy: -147.851906 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -573.578062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868312 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.868125 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -557.806919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337120 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.160 local terms energy: -147.763381 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -555.369646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555068 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.006 local terms energy: -138.082034 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -548.948701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693910 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.002 local terms energy: -143.268804 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -48.628 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877930 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.290 local terms energy: -167.639391 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.515 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.613386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729266 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.004008 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.990 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: 437 Temperature: 1.000000 Total energy: -597.872972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983908 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.003 local terms energy: -165.507820 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -593.280951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471962 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.157 local terms energy: -149.566626 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529492 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.124 local terms energy: -147.445724 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.394 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -575.506427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204488 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.002 local terms energy: -144.555764 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.312065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571590 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.200 local terms energy: -145.099214 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.186697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481719 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.008 local terms energy: -141.211005 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -544.282893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910548 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.074 local terms energy: -136.845485 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -545.835158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100890 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.126 local terms energy: -143.830786 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.892124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.892124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.221240 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.007 local terms energy: -171.115560 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.763 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.300136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389126 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.005 local terms energy: -163.183172 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -48.729 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.142744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357033 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.177734 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.607 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.410832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573184 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.000 local terms energy: -157.651157 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -595.666442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869718 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.123 local terms energy: -157.224283 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -583.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500747 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.980183 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -566.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426323 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.037 local terms energy: -140.117907 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.516 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -564.452510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622930 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.019 local terms energy: -141.209822 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -49.845 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -557.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675415 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.004 local terms energy: -148.014768 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -550.646831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060817 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.000 local terms energy: -138.902043 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -610.370069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501269 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.077 local terms energy: -159.443172 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.259156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671047 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -161.113932 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.860 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -590.787986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981399 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.756881 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.866 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.754408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960939 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.003 local terms energy: -150.377160 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -587.772721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257078 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.002 local terms energy: -155.537878 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -574.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330499 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.078 local terms energy: -153.938424 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -571.395346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956289 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.425 local terms energy: -145.111469 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -564.266723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724298 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.140998 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.268 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -543.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328764 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.005 local terms energy: -135.408487 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -539.243995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759329 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.005 local terms energy: -137.953546 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -47.563 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: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -619.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378509 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.003 local terms energy: -173.614587 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.393 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: 440 Temperature: 0.950000 Total energy: -602.434727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676867 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.002 local terms energy: -159.159097 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.381879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643946 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -166.158618 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234909 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.413 local terms energy: -157.116550 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.723894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779821 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.001 local terms energy: -151.592555 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.599 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: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -581.068862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337003 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.280 local terms energy: -155.072403 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.197 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -561.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306298 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.532296 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.152 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -556.061666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321444 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.239 local terms energy: -133.966103 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -48.511 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: 440 Temperature: 1.300000 Total energy: -548.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728562 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.003 local terms energy: -136.011567 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -551.364289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657398 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.003 local terms energy: -141.439848 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -46.301 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: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -613.849234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.849234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.945408 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.000 local terms energy: -172.344661 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.664568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865179 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.005 local terms energy: -166.469192 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -602.486795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634662 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.858075 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.845 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.483866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868523 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.159 local terms energy: -156.255182 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -51.622 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -582.868929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104544 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.048 local terms energy: -154.521725 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -574.491167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613169 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.043 local terms energy: -144.966235 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -580.694794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383952 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.000 local terms energy: -156.650521 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -574.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224084 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -146.418773 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -51.178 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -548.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942904 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.006 local terms energy: -136.891385 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -542.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149487 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.009 local terms energy: -131.234819 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -619.411191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.411191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.470062 (E_RNA) where: Base-Base interactions energy: -450.636 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.001 local terms energy: -168.832311 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -606.445586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755438 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.123 local terms energy: -169.768431 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.094 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -602.091338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267282 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.891618 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.582520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694319 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.003 local terms energy: -159.241274 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.462602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048525 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.002 local terms energy: -154.797682 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -574.407404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856196 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.012 local terms energy: -147.143386 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266243 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.077 local terms energy: -138.550275 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.163 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -568.564793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698546 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.538 local terms energy: -146.294975 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -553.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.649769 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.002 local terms energy: -140.031794 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -540.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528900 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.001 local terms energy: -141.727296 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -48.528 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -612.423383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.423383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642984 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.469 local terms energy: -168.854321 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047996 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.280 local terms energy: -171.939425 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -601.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061266 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.043 local terms energy: -160.546713 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -590.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471998 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -157.028809 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -588.378142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726159 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.004 local terms energy: -159.286441 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.710 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -567.350413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588569 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -148.450128 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -562.315354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489747 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.008 local terms energy: -146.387537 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -563.242961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944149 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -153.191540 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -550.241961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624462 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.009 local terms energy: -135.975434 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -546.614416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.961543 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.282 local terms energy: -140.938747 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.512 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -617.913790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.913790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.028873 (E_RNA) where: Base-Base interactions energy: -447.918 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -170.752019 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.853445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.853445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.154784 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.521 local terms energy: -158.273994 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.526123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583517 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.001 local terms energy: -152.088043 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.273 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.649319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727418 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.486 local terms energy: -148.789110 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -50.974 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -581.418802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657458 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.004 local terms energy: -155.027840 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -584.094142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418879 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.001 local terms energy: -150.352669 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666313 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.005 local terms energy: -148.846821 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -48.143 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -564.511812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608843 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.426 local terms energy: -144.374246 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.691 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -549.377537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266764 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.001 local terms energy: -136.788890 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -544.343434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657832 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.006 local terms energy: -134.079734 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -606.418461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.555405 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -165.565487 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.582 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.967248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127722 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.041 local terms energy: -165.969294 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -593.612159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080434 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.733402 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161530 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -149.818326 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -578.305993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452749 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.062 local terms energy: -158.715309 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -572.012760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230418 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.009 local terms energy: -149.086535 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704484 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.001 local terms energy: -148.865281 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -553.923891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137790 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.005 local terms energy: -130.395322 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -555.197505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724739 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.005 local terms energy: -148.049730 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -546.463303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.855173 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.002 local terms energy: -131.768966 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.996 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) out arg RESULTS//1/H43-d17ebb9a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.142101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334447 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.000 local terms energy: -163.303026 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -614.002461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.002461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097527 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.002 local terms energy: -168.145714 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -593.361766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882593 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.122 local terms energy: -153.757821 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -594.060295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440632 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.013 local terms energy: -160.748621 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.222112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554814 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.125 local terms energy: -151.658028 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654179 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.300 local terms energy: -150.800273 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.496 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -583.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571570 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.012 local terms energy: -158.970902 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -539.789088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302396 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.086 local terms energy: -133.440485 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -549.057998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465358 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.004 local terms energy: -128.483259 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -557.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156410 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.157 local terms energy: -139.966386 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -49.138 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)