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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/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/H11-f23e8d33/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H11-f23e8d33/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014062 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.008 local terms energy: -125.212880 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -466.899187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776171 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.034 local terms energy: -141.394318 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -497.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693477 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.659 local terms energy: -140.790228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -471.188367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553192 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.889 local terms energy: -134.293543 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613283 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -145.861 Base-Backbone interact. energy: 2.848 local terms energy: -143.217483 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -442.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.478348 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.376 local terms energy: -119.534985 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435190 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.980 local terms energy: -148.184171 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -428.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.448234 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.672 local terms energy: -114.701250 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664751 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.113 local terms energy: -148.154273 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -421.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844874 (E_RNA) where: Base-Base interactions energy: -309.891 where: short stacking energy: -124.193 Base-Backbone interact. energy: 3.201 local terms energy: -129.155365 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821185 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.115 local terms energy: -148.859349 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.289 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713176 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.636 local terms energy: -135.759537 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -405.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726245 (E_RNA) where: Base-Base interactions energy: -306.153 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.125 local terms energy: -112.448228 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 13.433 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762414 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.475 local terms energy: -156.958437 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776280 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.983 local terms energy: -127.382696 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -394.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092080 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.260 local terms energy: -121.431842 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -403.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782043 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.790 local terms energy: -118.338871 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -537.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473285 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.707 local terms energy: -154.743116 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -39.037 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804433 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.424 local terms energy: -134.320637 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -485.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856985 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.584 local terms energy: -126.178019 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -422.104011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.104011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146899 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.418 local terms energy: -124.291379 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 20.043 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -429.931688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.931688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655767 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.511 local terms energy: -129.818512 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -418.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.996153 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -114.368 Base-Backbone interact. energy: 3.422 local terms energy: -125.648825 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -524.304970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213051 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.100 local terms energy: -149.726386 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405437 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.790 local terms energy: -143.626281 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -474.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313252 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.099 local terms energy: -143.828372 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556422 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.614 local terms energy: -146.131282 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -480.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581572 (E_RNA) where: Base-Base interactions energy: -351.814 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.732 local terms energy: -131.035502 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -439.495473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.495473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.479601 (E_RNA) where: Base-Base interactions energy: -332.318 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.876 local terms energy: -128.285556 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 21.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -425.630511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.630511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522794 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.270 local terms energy: -119.095809 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -421.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.209778 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.118 local terms energy: -116.206666 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (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: 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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.299213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247420 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.098 local terms energy: -142.770975 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -512.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338349 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.620 local terms energy: -143.571444 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -478.677036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.677036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848481 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.362 local terms energy: -143.255683 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -499.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847435 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.211 local terms energy: -130.967363 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -490.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476089 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.411 local terms energy: -134.398084 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -446.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602901 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -132.167 Base-Backbone interact. energy: -1.713 local terms energy: -127.595195 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -442.425417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971080 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.583 local terms energy: -130.921536 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 20.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -394.189346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470042 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.130 local terms energy: -122.857937 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 9.281 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.744205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.744205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969326 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.260 local terms energy: -115.863747 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.636052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280391 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -148.510 Base-Backbone interact. energy: 0.583 local terms energy: -148.688580 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -518.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826400 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.017 local terms energy: -129.772641 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.287 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -511.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744552 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.708 local terms energy: -135.252131 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -462.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.468254 (E_RNA) where: Base-Base interactions energy: -340.479 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.130 local terms energy: -133.604516 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -487.039972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.722573 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.192 local terms energy: -126.823979 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 3.683 (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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -442.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100104 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.898 local terms energy: -124.257373 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 22.360 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.634694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.634694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101184 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -139.522 Base-Backbone interact. energy: 0.262 local terms energy: -104.166640 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 21.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -393.014612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.983723 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.245 local terms energy: -102.256100 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 5.969 (S_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: 17 Temperature: 1.350000 Total energy: -408.421222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.421222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.946059 (E_RNA) where: Base-Base interactions energy: -297.240 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.455 local terms energy: -121.512957 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -526.774894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081362 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -153.329 Base-Backbone interact. energy: -1.325 local terms energy: -140.409924 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -525.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415585 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.286 local terms energy: -132.173411 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.122368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698853 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.013 local terms energy: -143.742380 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.842833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.445477 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.313 local terms energy: -132.352555 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -458.029643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.269495 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.395 local terms energy: -121.093066 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -446.448794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.454504 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.727 local terms energy: -138.827555 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 21.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -426.534239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.920524 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.787 local terms energy: -112.893698 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 29.386 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -388.283391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.402606 (E_RNA) where: Base-Base interactions energy: -297.669 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.420 local terms energy: -102.333194 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.463216 (E_RNA) where: Base-Base interactions energy: -306.866 where: short stacking energy: -119.826 Base-Backbone interact. energy: 0.596 local terms energy: -117.193408 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 15.142 (S_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: 19 Temperature: 0.900000 Total energy: -536.809835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540398 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.785 local terms energy: -149.586868 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534328 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.783 local terms energy: -154.194015 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -517.130457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234768 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -144.190 Base-Backbone interact. energy: 2.608 local terms energy: -140.027166 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878431 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -149.845 Base-Backbone interact. energy: 2.140 local terms energy: -147.276848 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.505114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.505114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386261 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.310 local terms energy: -126.691407 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 6.881 (S_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: 19 Temperature: 1.150000 Total energy: -452.751514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.751514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.709338 (E_RNA) where: Base-Base interactions energy: -333.721 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.585 local terms energy: -142.573632 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 22.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -453.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190616 (E_RNA) where: Base-Base interactions energy: -334.555 where: short stacking energy: -130.082 Base-Backbone interact. energy: -1.573 local terms energy: -123.063035 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -375.278872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.816045 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -100.218 Base-Backbone interact. energy: -1.117 local terms energy: -110.936690 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -30.453 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -411.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.553545 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -115.647 Base-Backbone interact. energy: -2.082 local terms energy: -113.993290 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 18.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -417.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.901702 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.246 local terms energy: -104.547007 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.453329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785255 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -140.268 Base-Backbone interact. energy: -0.338 local terms energy: -151.781040 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -523.272049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.272049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571058 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.330 local terms energy: -149.432189 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 5.299 (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: 20 Temperature: 1.000000 Total energy: -538.828217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.431036 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.336 local terms energy: -152.337067 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -532.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731209 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.012 local terms energy: -149.709332 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -487.610644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905758 (E_RNA) where: Base-Base interactions energy: -349.519 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.469 local terms energy: -146.917456 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -472.695136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545099 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.663 local terms energy: -128.992121 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 11.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -462.807572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.807572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.840322 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -132.380 Base-Backbone interact. energy: 0.747 local terms energy: -122.320566 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 8.033 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -409.225934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.225934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.162675 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.556 local terms energy: -110.993514 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -421.382242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.382242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.633673 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -124.511 Base-Backbone interact. energy: -1.224 local terms energy: -131.361584 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 26.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -415.520243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.811481 (E_RNA) where: Base-Base interactions energy: -302.368 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.853 local terms energy: -117.590514 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.103934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715226 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -147.721 Base-Backbone interact. energy: 0.958 local terms energy: -151.427231 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -551.633687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704960 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.654 local terms energy: -157.414874 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.064287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.064287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525625 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.182 local terms energy: -153.105254 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -43.531 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: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -540.297364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688058 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.008 local terms energy: -145.406184 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -40.561 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: 21 Temperature: 1.100000 Total energy: -472.040558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.040558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131389 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.449 local terms energy: -132.535392 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -474.114403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.114403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.354404 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.945 local terms energy: -122.642670 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -471.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.417489 (E_RNA) where: Base-Base interactions energy: -360.618 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.287 local terms energy: -126.661158 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 13.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -447.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.684509 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -130.298 Base-Backbone interact. energy: -1.095 local terms energy: -125.417613 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 20.620 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -424.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.985068 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.388 local terms energy: -113.530259 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -421.013332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.013332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.341167 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -117.639 Base-Backbone interact. energy: 2.997 local terms energy: -113.783946 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 7.328 (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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771013 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -154.740 Base-Backbone interact. energy: 0.122 local terms energy: -158.792954 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -539.685241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381871 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.075 local terms energy: -153.308457 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -552.313263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681428 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.002 local terms energy: -147.979040 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -511.056395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313056 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.545 local terms energy: -147.876137 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 6.257 (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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -490.127235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307652 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -143.542 Base-Backbone interact. energy: 0.358 local terms energy: -126.490726 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 5.180 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -453.903324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.903324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.550662 (E_RNA) where: Base-Base interactions energy: -331.420 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.514 local terms energy: -129.615884 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 7.647 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -470.312041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.987878 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.415 local terms energy: -127.127840 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -430.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101384 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -127.088 Base-Backbone interact. energy: 0.249 local terms energy: -121.847763 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 22.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.503525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.503525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182856 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -118.289 Base-Backbone interact. energy: 1.649 local terms energy: -114.888700 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -393.953279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.953279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.308486 (E_RNA) where: Base-Base interactions energy: -294.396 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.965 local terms energy: -110.946824 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -552.674517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.867353 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.629 local terms energy: -139.368988 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -570.371414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545173 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.070 local terms energy: -157.778798 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -527.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012246 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -148.926 Base-Backbone interact. energy: 1.008 local terms energy: -142.336313 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.591668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271215 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -137.804 Base-Backbone interact. energy: -1.643 local terms energy: -134.604491 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 3.680 (S_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: -507.198970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315893 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -141.648 Base-Backbone interact. energy: -1.411 local terms energy: -131.046585 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 5.117 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -490.429957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.730037 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -147.912 Base-Backbone interact. energy: 0.202 local terms energy: -134.616549 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.382361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.382361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.164931 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.325 local terms energy: -123.668871 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -405.379820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.379820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.224805 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.501 local terms energy: -120.203236 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 24.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -425.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.522594 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.181 local terms energy: -104.408347 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -381.388632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204057 (E_RNA) where: Base-Base interactions energy: -280.514 where: short stacking energy: -99.039 Base-Backbone interact. energy: -1.113 local terms energy: -112.577148 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -564.561291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948615 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.628 local terms energy: -151.952907 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -547.007836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944378 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -150.378 Base-Backbone interact. energy: 3.732 local terms energy: -161.764391 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -511.069004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309253 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -142.996 Base-Backbone interact. energy: -2.003 local terms energy: -141.370013 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412233 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -147.643 Base-Backbone interact. energy: 2.738 local terms energy: -136.811380 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -507.739993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604679 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -140.467 Base-Backbone interact. energy: 0.600 local terms energy: -139.266822 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 4.865 (S_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: 24 Temperature: 1.150000 Total energy: -502.736321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.736321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.585481 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -137.680 Base-Backbone interact. energy: 1.169 local terms energy: -140.141096 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 11.849 (S_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: 24 Temperature: 1.200000 Total energy: -438.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.657132 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.057 local terms energy: -120.021827 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 24.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -459.152983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.152983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377397 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.174 local terms energy: -113.092733 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -428.718204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.718204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.184737 (E_RNA) where: Base-Base interactions energy: -312.795 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.050 local terms energy: -123.340204 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -427.615542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.615542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734835 (E_RNA) where: Base-Base interactions energy: -311.653 where: short stacking energy: -121.164 Base-Backbone interact. energy: 0.485 local terms energy: -131.566220 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 15.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -574.813391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310833 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.057 local terms energy: -157.243351 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -555.210913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476393 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.345 local terms energy: -145.441598 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -496.369179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057737 (E_RNA) where: Base-Base interactions energy: -374.074 where: short stacking energy: -143.429 Base-Backbone interact. energy: -1.399 local terms energy: -129.584447 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 8.689 (S_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: 25 Temperature: 1.050000 Total energy: -524.574037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532759 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.114 local terms energy: -140.285036 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -516.163641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.163641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016759 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.391 local terms energy: -135.720693 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 4.853 (S_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: 25 Temperature: 1.150000 Total energy: -508.025776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816031 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.014 local terms energy: -144.617804 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 11.790 (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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -424.314106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.314106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615165 (E_RNA) where: Base-Base interactions energy: -317.273 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.398 local terms energy: -126.943902 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -431.836745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.836745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955172 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -116.777 Base-Backbone interact. energy: 0.280 local terms energy: -124.379527 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -431.458146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.977772 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.863 local terms energy: -110.314860 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -463.578144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.578144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.962437 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -117.922 Base-Backbone interact. energy: 1.122 local terms energy: -128.360820 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -574.797646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197630 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.153 local terms energy: -156.773935 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -43.361 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -570.958300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457098 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.434 local terms energy: -157.340005 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -536.880805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.880805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485625 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -149.038 Base-Backbone interact. energy: 0.267 local terms energy: -134.850513 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -483.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579277 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -136.150 Base-Backbone interact. energy: -1.298 local terms energy: -119.385216 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -528.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466868 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -151.152 Base-Backbone interact. energy: -1.044 local terms energy: -133.433184 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -489.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.576274 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.007 local terms energy: -129.316652 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -433.068240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.068240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.562504 (E_RNA) where: Base-Base interactions energy: -324.811 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.842 local terms energy: -128.909344 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 21.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -428.864560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.864560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.626530 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.036 local terms energy: -116.053682 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -478.076242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.076242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126914 (E_RNA) where: Base-Base interactions energy: -347.939 where: short stacking energy: -130.848 Base-Backbone interact. energy: 1.717 local terms energy: -133.904388 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -413.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.647882 (E_RNA) where: Base-Base interactions energy: -310.238 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.028 local terms energy: -108.382018 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 5.035 (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: 27 Temperature: 0.900000 Total energy: -582.660580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806927 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.439 local terms energy: -160.489971 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.615 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: 27 Temperature: 0.950000 Total energy: -570.978413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164607 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -157.424 Base-Backbone interact. energy: 3.603 local terms energy: -146.498848 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -46.278 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: 27 Temperature: 1.000000 Total energy: -544.574743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.123571 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -144.711 Base-Backbone interact. energy: 0.102 local terms energy: -151.489095 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.298240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960875 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.363 local terms energy: -146.140770 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -478.633844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102242 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -141.460 Base-Backbone interact. energy: -1.564 local terms energy: -131.633398 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -477.465586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.465586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814036 (E_RNA) where: Base-Base interactions energy: -358.328 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.068 local terms energy: -136.611317 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -431.977068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.977068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955516 (E_RNA) where: Base-Base interactions energy: -340.583 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.870 local terms energy: -112.501760 where: bonds (distance) C4'-P energy: -6.552 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 21.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -477.478989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.478989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994433 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -136.683 Base-Backbone interact. energy: 1.057 local terms energy: -130.677285 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -412.975950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.975950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.971577 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.995 local terms energy: -103.533081 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -431.162228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.529155 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -122.773 Base-Backbone interact. energy: 2.982 local terms energy: -123.368450 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -580.716722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919735 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.368 local terms energy: -155.209089 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -568.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587517 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -158.596 Base-Backbone interact. energy: -1.206 local terms energy: -152.492509 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -539.910876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.910876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495149 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.104 local terms energy: -137.781527 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -527.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090727 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.058 local terms energy: -139.398374 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -496.719319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529863 (E_RNA) where: Base-Base interactions energy: -363.832 where: short stacking energy: -131.704 Base-Backbone interact. energy: -2.191 local terms energy: -133.506525 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -37.818 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -479.001468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.001468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799872 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.094 local terms energy: -122.179267 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -484.842384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.842384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235824 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -137.503 Base-Backbone interact. energy: 4.664 local terms energy: -137.166840 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.393 (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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -420.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161610 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.781 local terms energy: -115.203602 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 21.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -453.650285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.650285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772033 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.294 local terms energy: -130.100080 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -407.750485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.750485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.126521 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -111.108 Base-Backbone interact. energy: 0.513 local terms energy: -103.836208 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -589.508124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707881 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.029 local terms energy: -159.133909 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -45.905 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: 29 Temperature: 0.950000 Total energy: -565.235865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826461 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.469 local terms energy: -145.844675 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -539.845372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.598593 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.374 local terms energy: -150.451376 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.590 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -527.712807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218266 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.054 local terms energy: -145.897678 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -488.202871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.020624 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -142.652 Base-Backbone interact. energy: 0.173 local terms energy: -135.759407 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -481.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.862887 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -138.831 Base-Backbone interact. energy: 5.978 local terms energy: -139.492556 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -468.789471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.843300 (E_RNA) where: Base-Base interactions energy: -347.625 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.874 local terms energy: -137.344575 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 17.054 (S_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: 29 Temperature: 1.250000 Total energy: -466.505052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.505052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363684 (E_RNA) where: Base-Base interactions energy: -343.199 where: short stacking energy: -128.760 Base-Backbone interact. energy: 1.062 local terms energy: -126.226143 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -415.677408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.677408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.393967 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -118.761 Base-Backbone interact. energy: -2.851 local terms energy: -120.579272 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 23.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -402.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.181434 (E_RNA) where: Base-Base interactions energy: -310.084 where: short stacking energy: -112.548 Base-Backbone interact. energy: 0.464 local terms energy: -104.561570 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -596.920568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184608 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.044 local terms energy: -167.353834 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -563.709664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776412 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.790 local terms energy: -146.901106 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 2.067 (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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -524.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034684 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.093 local terms energy: -143.942701 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -533.897554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.897554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.665416 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.497 local terms energy: -141.366574 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -497.081546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.656517 (E_RNA) where: Base-Base interactions energy: -373.448 where: short stacking energy: -139.090 Base-Backbone interact. energy: 3.855 local terms energy: -129.064098 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -492.101182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.101182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.918492 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.803 local terms energy: -139.220547 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -477.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.434920 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.181 local terms energy: -120.641768 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -479.967222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.979184 (E_RNA) where: Base-Base interactions energy: -361.387 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.053 local terms energy: -131.539599 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -422.348201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.348201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.425902 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.123 local terms energy: -116.535878 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -407.858796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.858796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.865815 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.784 local terms energy: -123.723684 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 23.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.116143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382491 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.005 local terms energy: -155.505331 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -46.921 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: 31 Temperature: 0.950000 Total energy: -562.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706537 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -163.414 Base-Backbone interact. energy: 0.600 local terms energy: -140.256925 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -528.937904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733731 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -149.029 Base-Backbone interact. energy: 3.457 local terms energy: -138.943461 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -520.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482735 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -138.993 Base-Backbone interact. energy: 2.224 local terms energy: -139.998993 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091951 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.426 local terms energy: -143.366637 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -511.657786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818214 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.358 local terms energy: -140.406379 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.553592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.950598 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.028 local terms energy: -122.263881 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.721306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571808 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.046 local terms energy: -133.623168 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 17.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -434.508865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.508865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.106994 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.220 local terms energy: -110.440408 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -391.808221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.808221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.157189 (E_RNA) where: Base-Base interactions energy: -285.144 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.909 local terms energy: -132.104143 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 26.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.274307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586705 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -174.919 Base-Backbone interact. energy: 0.803 local terms energy: -159.893158 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -563.566200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417668 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.530 local terms energy: -151.919163 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -531.267195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892359 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -136.617 Base-Backbone interact. energy: 0.429 local terms energy: -147.934450 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -38.443 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -536.223919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.223919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588411 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.472 local terms energy: -139.035381 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -34.483 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -521.377249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.377249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760715 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -141.769 Base-Backbone interact. energy: 0.171 local terms energy: -151.767894 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -519.393435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902781 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.484 local terms energy: -127.622563 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.143439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474599 (E_RNA) where: Base-Base interactions energy: -355.690 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.437 local terms energy: -135.346666 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -458.007364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.007364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659266 (E_RNA) where: Base-Base interactions energy: -344.353 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.062 local terms energy: -126.244482 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 12.652 (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: 32 Temperature: 1.300000 Total energy: -406.966058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.373381 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -120.815 Base-Backbone interact. energy: -2.607 local terms energy: -125.192335 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 23.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -400.929041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.929041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.108250 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.007 local terms energy: -114.408383 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -598.749214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876586 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.002 local terms energy: -155.855818 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.537 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: 33 Temperature: 0.950000 Total energy: -559.669938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597964 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -156.480 Base-Backbone interact. energy: 3.756 local terms energy: -153.966132 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -538.072521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.072521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561250 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -149.794 Base-Backbone interact. energy: 1.969 local terms energy: -147.982792 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -517.650736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.650736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314197 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -142.345 Base-Backbone interact. energy: -1.028 local terms energy: -144.409139 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -522.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.396059 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.843 local terms energy: -149.186831 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.473 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -523.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760807 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.878 local terms energy: -141.162703 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -487.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.692323 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.060 local terms energy: -124.674736 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -454.253343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.253343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316856 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.224 local terms energy: -125.847336 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 16.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -423.763564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.763564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.744373 (E_RNA) where: Base-Base interactions energy: -312.881 where: short stacking energy: -112.418 Base-Backbone interact. energy: -1.307 local terms energy: -132.556354 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 22.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -378.347946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768958 (E_RNA) where: Base-Base interactions energy: -286.321 where: short stacking energy: -116.010 Base-Backbone interact. energy: 0.590 local terms energy: -101.037287 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -596.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212298 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.130 local terms energy: -166.093441 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -559.158720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057539 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.807 local terms energy: -149.361289 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -522.534784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416617 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -143.070 Base-Backbone interact. energy: 0.378 local terms energy: -135.660525 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -516.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.781667 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.573 local terms energy: -139.911201 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -529.098920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488052 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -145.061 Base-Backbone interact. energy: 0.925 local terms energy: -141.835382 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -519.408999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463903 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.078 local terms energy: -133.671697 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -461.569593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738325 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.667 local terms energy: -130.747411 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 20.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -485.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.934050 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.059 local terms energy: -120.060151 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -431.353383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004134 (E_RNA) where: Base-Base interactions energy: -323.192 where: short stacking energy: -126.797 Base-Backbone interact. energy: -1.267 local terms energy: -129.545655 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 22.651 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -401.667905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.667905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.406156 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -103.402 Base-Backbone interact. energy: 0.567 local terms energy: -110.148124 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 2.738 (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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -592.230263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431309 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.002 local terms energy: -156.811751 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -566.213710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313735 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.413 local terms energy: -141.779962 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -529.747609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705021 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -146.856 Base-Backbone interact. energy: 1.268 local terms energy: -148.297603 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -539.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777759 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.899 local terms energy: -140.687177 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.869 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -504.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925336 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -139.409 Base-Backbone interact. energy: -2.170 local terms energy: -138.641466 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -497.342895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581595 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.255 local terms energy: -141.428442 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 8.239 (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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445596 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.630 local terms energy: -131.339597 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 13.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -495.434896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019276 (E_RNA) where: Base-Base interactions energy: -366.654 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.129 local terms energy: -130.235969 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. 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: -427.688053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.688053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266101 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -119.865 Base-Backbone interact. energy: 1.000 local terms energy: -126.851290 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 17.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -412.240381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.240381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.931024 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.325 local terms energy: -108.699033 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -574.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636445 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.672 local terms energy: -154.839493 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.554975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761732 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.123 local terms energy: -154.473240 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.914950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221153 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.361 local terms energy: -150.730551 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -515.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084020 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -138.819 Base-Backbone interact. energy: 1.250 local terms energy: -152.912802 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -513.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398144 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.223 local terms energy: -135.138603 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -505.833822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.760189 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.311 local terms energy: -140.245981 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -510.908637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.884354 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.655 local terms energy: -144.923746 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -455.086646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265661 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.451 local terms energy: -131.707678 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 17.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -430.002549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.002549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.115064 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.985 local terms energy: -124.236868 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 23.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -391.315162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.736207 (E_RNA) where: Base-Base interactions energy: -280.382 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.458 local terms energy: -114.896708 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -573.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191135 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.127 local terms energy: -155.750432 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.875127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062068 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.009 local terms energy: -156.631894 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.455 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -539.780052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.780052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.486603 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.181 local terms energy: -149.206778 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -37.993 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: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -522.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660449 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.200 local terms energy: -138.803817 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -493.044034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765583 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -133.143 Base-Backbone interact. energy: 2.237 local terms energy: -146.128309 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -522.521232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.973388 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -141.455 Base-Backbone interact. energy: 1.034 local terms energy: -138.550167 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -38.174 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -490.535563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484189 (E_RNA) where: Base-Base interactions energy: -352.482 where: short stacking energy: -136.811 Base-Backbone interact. energy: -1.744 local terms energy: -145.567927 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -429.149007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.149007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.262371 (E_RNA) where: Base-Base interactions energy: -323.129 where: short stacking energy: -126.217 Base-Backbone interact. energy: 2.179 local terms energy: -130.313116 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 22.113 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -455.953008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.953008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.736678 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -128.555 Base-Backbone interact. energy: 1.621 local terms energy: -133.762049 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -415.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.888061 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -120.685 Base-Backbone interact. energy: 4.826 local terms energy: -107.479760 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 4.701 (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: 38 Temperature: 0.900000 Total energy: -599.856225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101886 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.599 local terms energy: -162.968983 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.391 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -571.789393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538899 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -160.421 Base-Backbone interact. energy: -1.132 local terms energy: -159.123313 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -548.640605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073343 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -144.365 Base-Backbone interact. energy: 1.326 local terms energy: -151.167171 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.232 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -524.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599254 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.079 local terms energy: -133.687654 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -523.783425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.943788 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.867 local terms energy: -150.121878 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -504.931309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336667 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -144.902 Base-Backbone interact. energy: 1.416 local terms energy: -132.541538 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -490.649472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.652484 (E_RNA) where: Base-Base interactions energy: -367.751 where: short stacking energy: -136.271 Base-Backbone interact. energy: -1.065 local terms energy: -126.209669 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.034572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.034572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.359466 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -136.145 Base-Backbone interact. energy: 0.656 local terms energy: -113.595180 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 19.325 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -455.748307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.748307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.922620 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.102 local terms energy: -113.265742 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -420.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.101699 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -103.596 Base-Backbone interact. energy: 0.185 local terms energy: -113.557224 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 7.288 (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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -599.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126812 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.549219 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -45.975 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -562.311451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688811 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -146.018 Base-Backbone interact. energy: 3.055 local terms energy: -155.957810 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -568.430660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925557 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.730 local terms energy: -151.999575 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 2.495 (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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -535.118474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.673409 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -146.897 Base-Backbone interact. energy: 1.287 local terms energy: -134.512477 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.281482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.293614 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.658 local terms energy: -152.084052 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -43.996 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -492.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207935 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.812 local terms energy: -136.312045 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -502.865662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865410 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -145.750 Base-Backbone interact. energy: 1.401 local terms energy: -136.234486 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362653 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.303 local terms energy: -134.371393 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -427.132650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627780 (E_RNA) where: Base-Base interactions energy: -328.079 where: short stacking energy: -125.088 Base-Backbone interact. energy: -1.487 local terms energy: -120.061507 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -32.511 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -412.534739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.963017 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -105.993 Base-Backbone interact. energy: 2.985 local terms energy: -114.900125 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.470846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082232 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.002 local terms energy: -167.373872 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -562.042024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389715 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -153.331 Base-Backbone interact. energy: 1.659 local terms energy: -158.084747 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -562.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141861 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -158.882 Base-Backbone interact. energy: -1.429 local terms energy: -144.772109 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.841173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098913 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -148.393 Base-Backbone interact. energy: 2.711 local terms energy: -138.507119 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.942 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -533.252420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.252420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699322 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.188 local terms energy: -127.171215 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -41.900 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -496.901878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712210 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -131.880 Base-Backbone interact. energy: -1.019 local terms energy: -138.355570 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.532 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.388938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.864802 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.103 local terms energy: -138.414633 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 16.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -484.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534891 (E_RNA) where: Base-Base interactions energy: -360.212 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.010 local terms energy: -126.312851 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -435.121187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.121187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.089933 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -118.525 Base-Backbone interact. energy: 1.727 local terms energy: -121.403570 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -416.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.860971 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -122.209 Base-Backbone interact. energy: -2.082 local terms energy: -120.078869 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 20.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -594.776908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293243 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.006 local terms energy: -160.667096 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.652 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -559.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004682 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -152.673 Base-Backbone interact. energy: 0.266 local terms energy: -146.880107 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -43.484 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: 41 Temperature: 1.000000 Total energy: -567.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411938 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.852 local terms energy: -156.906815 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 3.225 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -542.683185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114937 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -154.068 Base-Backbone interact. energy: 2.194 local terms energy: -137.620982 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -530.248654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831976 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.026 local terms energy: -138.769672 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -505.328749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930836 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -141.486 Base-Backbone interact. energy: -1.042 local terms energy: -149.615946 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -487.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488154 (E_RNA) where: Base-Base interactions energy: -376.353 where: short stacking energy: -136.797 Base-Backbone interact. energy: 1.671 local terms energy: -127.806765 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 14.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -468.076888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.600361 (E_RNA) where: Base-Base interactions energy: -352.749 where: short stacking energy: -121.704 Base-Backbone interact. energy: 2.458 local terms energy: -120.309427 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -480.769249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342538 (E_RNA) where: Base-Base interactions energy: -346.863 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.626 local terms energy: -138.853483 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 5.573 (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: 41 Temperature: 1.350000 Total energy: -410.734091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.734091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.861950 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -121.636 Base-Backbone interact. energy: -1.033 local terms energy: -122.181558 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 23.128 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.953779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268124 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.003 local terms energy: -165.902939 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -561.858731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.858731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248032 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -151.835 Base-Backbone interact. energy: 1.950 local terms energy: -153.599449 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.957 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: 42 Temperature: 1.000000 Total energy: -573.299715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586056 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.569 local terms energy: -144.091773 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -43.608 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.643648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918455 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -140.524 Base-Backbone interact. energy: 1.376 local terms energy: -141.413858 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -37.635 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -549.574879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366826 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.065 local terms energy: -135.606570 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -487.510970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.510970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731431 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.109 local terms energy: -142.417345 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -486.850698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.850698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.606977 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -140.910 Base-Backbone interact. energy: 7.887 local terms energy: -117.923106 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -469.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755204 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -137.011 Base-Backbone interact. energy: 6.723 local terms energy: -131.701754 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 11.358 (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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -424.485227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.485227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.998779 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -133.020 Base-Backbone interact. energy: 1.348 local terms energy: -122.102614 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 17.514 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -450.617001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.023675 (E_RNA) where: Base-Base interactions energy: -334.049 where: short stacking energy: -119.533 Base-Backbone interact. energy: -0.026 local terms energy: -120.948584 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.515 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -611.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.929504 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.004 local terms energy: -171.546639 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.939 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339394 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.959 local terms energy: -151.804218 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -558.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851719 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -151.359 Base-Backbone interact. energy: 2.614 local terms energy: -158.965357 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -42.604 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -546.818310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047205 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -145.505 Base-Backbone interact. energy: 1.481 local terms energy: -147.717516 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -554.919426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465732 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -141.269420 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.907 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -486.021471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.327858 (E_RNA) where: Base-Base interactions energy: -362.959 where: short stacking energy: -142.704 Base-Backbone interact. energy: -1.620 local terms energy: -130.763717 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.031961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094988 (E_RNA) where: Base-Base interactions energy: -352.675 where: short stacking energy: -131.708 Base-Backbone interact. energy: 0.047 local terms energy: -134.467345 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -479.333489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430545 (E_RNA) where: Base-Base interactions energy: -361.561 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.040 local terms energy: -130.829891 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 13.097 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -423.489913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.401056 (E_RNA) where: Base-Base interactions energy: -322.299 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.265 local terms energy: -120.836896 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 19.911 (S_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: 43 Temperature: 1.350000 Total energy: -451.099278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.099278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.298767 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.147 local terms energy: -125.638985 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 7.199 (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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806245 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.007 local terms energy: -161.885238 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -584.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238653 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.278 local terms energy: -153.010960 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.531 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.989236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210520 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.341 local terms energy: -150.501491 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -541.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762450 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -148.363 Base-Backbone interact. energy: 1.210 local terms energy: -139.980936 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -568.110205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414825 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.175 local terms energy: -146.629358 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -498.325932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.325932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330572 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.458 local terms energy: -123.564893 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -475.819258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946028 (E_RNA) where: Base-Base interactions energy: -360.411 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.039 local terms energy: -129.495865 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 14.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -483.765164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.754832 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -125.527 Base-Backbone interact. energy: 3.189 local terms energy: -132.553331 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -32.967 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -457.726090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.726090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.489538 (E_RNA) where: Base-Base interactions energy: -337.740 where: short stacking energy: -141.104 Base-Backbone interact. energy: 0.927 local terms energy: -127.676363 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -418.778027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.778027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041154 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.362 local terms energy: -109.981607 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 18.263 (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: 45 Temperature: 0.900000 Total energy: -609.067170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.067170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.450679 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -169.769821 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -575.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504304 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.712 local terms energy: -147.101865 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -42.081 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -558.243789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873820 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -151.016 Base-Backbone interact. energy: 1.747 local terms energy: -154.273249 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -581.972022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286365 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.005 local terms energy: -149.331451 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -541.542203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.003371 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -151.576 Base-Backbone interact. energy: 3.774 local terms energy: -143.159262 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.161 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -475.757658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.920328 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -131.203 Base-Backbone interact. energy: -1.516 local terms energy: -133.784182 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -483.948208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963331 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -130.640 Base-Backbone interact. energy: 2.566 local terms energy: -123.591210 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -467.479141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709495 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -125.394 Base-Backbone interact. energy: 2.375 local terms energy: -118.379705 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -468.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.546642 (E_RNA) where: Base-Base interactions energy: -337.028 where: short stacking energy: -134.200 Base-Backbone interact. energy: 0.823 local terms energy: -136.340837 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 4.440 (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: 45 Temperature: 1.350000 Total energy: -410.344392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.344392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044192 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -123.544 Base-Backbone interact. energy: -0.760 local terms energy: -124.354172 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 19.700 (S_DIST_RNA) chem. 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: -603.830589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120532 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.001 local terms energy: -159.823832 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -578.007215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267295 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.828 local terms energy: -156.234549 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -587.914060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132537 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.126 local terms energy: -153.918230 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -548.333915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564684 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.445 local terms energy: -137.991567 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -529.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098385 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -139.905 Base-Backbone interact. energy: 0.651 local terms energy: -143.202374 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.213 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -495.771731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.077672 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.970 local terms energy: -129.116909 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -486.376172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.376172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510409 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.603 local terms energy: -122.335810 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -495.374472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.374472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245128 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -138.972 Base-Backbone interact. energy: 1.969 local terms energy: -139.976502 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -36.352 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -478.695135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.695135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.682785 (E_RNA) where: Base-Base interactions energy: -355.992 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.700 local terms energy: -130.990486 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. 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: -389.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.915021 (E_RNA) where: Base-Base interactions energy: -289.484 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.397 local terms energy: -125.033709 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 25.366 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126952 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.680010 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -589.951414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313117 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.051 local terms energy: -161.011220 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.346 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -586.856204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949627 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.019 local terms energy: -148.892067 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -555.413483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634913 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -150.547 Base-Backbone interact. energy: 0.940 local terms energy: -146.989544 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -544.694322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626702 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -153.841 Base-Backbone interact. energy: 1.862 local terms energy: -143.627316 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -512.104924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.104924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256064 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.575 local terms energy: -134.660207 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -472.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022240 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.412 local terms energy: -131.523447 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 13.050 (S_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: 47 Temperature: 1.250000 Total energy: -490.009735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.009735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141294 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.481 local terms energy: -131.623124 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -491.523245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.523245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741848 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.005 local terms energy: -130.617067 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -417.553186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.553186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.811148 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.427 local terms energy: -117.998511 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 27.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -600.945215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202652 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.004 local terms energy: -163.915325 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -585.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679379 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.284 local terms energy: -154.914314 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -593.251937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686593 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.001 local terms energy: -159.930873 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.414 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -542.223983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580679 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -150.559 Base-Backbone interact. energy: 2.579 local terms energy: -142.448426 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -43.193 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -555.228417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573825 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -157.828 Base-Backbone interact. energy: 0.369 local terms energy: -143.025959 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -498.531304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939626 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.736 local terms energy: -131.917875 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 7.408 (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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -478.047044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332727 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.087 local terms energy: -128.686834 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 13.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -489.342326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.342326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113515 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.178 local terms energy: -130.559508 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -423.347053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.347053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.432328 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -126.087 Base-Backbone interact. energy: 1.268 local terms energy: -126.866860 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 22.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -485.237563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.237563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607073 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.015 local terms energy: -121.596095 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.347 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.999902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040121 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.123 local terms energy: -164.244314 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.845 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.748335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951021 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.288 local terms energy: -155.074029 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -583.597094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947179 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.005 local terms energy: -154.894076 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.521 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496254 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -150.767 Base-Backbone interact. energy: 0.545 local terms energy: -141.570275 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -42.110 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: 49 Temperature: 1.100000 Total energy: -537.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.254523 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -142.833 Base-Backbone interact. energy: -1.183 local terms energy: -142.454068 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -502.784534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101774 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.514 local terms energy: -130.233316 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -472.840595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.840595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039954 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.093 local terms energy: -135.703110 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 14.199 (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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -457.527284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801702 (E_RNA) where: Base-Base interactions energy: -339.369 where: short stacking energy: -129.936 Base-Backbone interact. energy: 1.404 local terms energy: -141.836178 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 22.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -482.917404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201536 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -143.690 Base-Backbone interact. energy: 0.347 local terms energy: -121.642945 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -476.471317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148473 (E_RNA) where: Base-Base interactions energy: -346.952 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.124 local terms energy: -135.072040 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970057 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.002 local terms energy: -171.328521 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725643 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -158.009 Base-Backbone interact. energy: -1.098 local terms energy: -159.673318 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -579.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104473 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.281 local terms energy: -144.218347 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -549.684480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.994032 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.760 local terms energy: -138.734266 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -510.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335277 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.842 local terms energy: -131.571708 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 6.340 (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: 50 Temperature: 1.150000 Total energy: -511.000171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154314 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -140.969 Base-Backbone interact. energy: 1.400 local terms energy: -142.966582 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.091 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.236751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.236751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.874617 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -139.248 Base-Backbone interact. energy: 1.165 local terms energy: -130.000891 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 21.638 (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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -480.107834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.107834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438366 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.103 local terms energy: -126.770469 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.551 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -476.894190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.894190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649513 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -132.024 Base-Backbone interact. energy: 0.488 local terms energy: -124.701454 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.310 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -489.244660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.244660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.030460 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -130.016 Base-Backbone interact. energy: 1.031 local terms energy: -135.773609 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -612.319912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.319912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.691445 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.001 local terms energy: -171.012506 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -588.911795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131459 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.695 local terms energy: -156.883080 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -594.976388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281954 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.246 local terms energy: -161.652558 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -528.694835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.694835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837765 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.869 local terms energy: -147.858194 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.143 (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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -528.446851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967900 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -147.978 Base-Backbone interact. energy: 1.801 local terms energy: -136.238264 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.161 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -529.838981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.419296 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -149.369 Base-Backbone interact. energy: 3.550 local terms energy: -138.025393 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -458.465086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.465086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670557 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.495 local terms energy: -131.326800 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 20.205 (S_DIST_RNA) chem. 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: -502.956025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909344 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -136.012 Base-Backbone interact. energy: 0.681 local terms energy: -139.767304 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -464.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.349686 (E_RNA) where: Base-Base interactions energy: -346.244 where: short stacking energy: -132.242 Base-Backbone interact. energy: 1.008 local terms energy: -134.114496 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -479.839147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011043 (E_RNA) where: Base-Base interactions energy: -354.311 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.264 local terms energy: -127.436067 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -609.003865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111942 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.005 local terms energy: -171.120522 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -580.244556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859976 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.475 local terms energy: -155.744551 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.512 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -594.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832013 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.637073 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.836 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -515.111434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.111434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682329 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.611 local terms energy: -132.120602 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -537.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.070056 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -153.554 Base-Backbone interact. energy: 3.813 local terms energy: -142.331504 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -516.306793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799216 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.098 local terms energy: -136.164963 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -507.239094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.239094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968041 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -143.280 Base-Backbone interact. energy: 0.005 local terms energy: -128.040432 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -36.465 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -453.344783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.344783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642839 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.477 local terms energy: -133.265180 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 19.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -490.219756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.245712 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.106 local terms energy: -126.405438 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -445.961469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.961469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.400299 (E_RNA) where: Base-Base interactions energy: -335.590 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.776 local terms energy: -124.034835 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 14.439 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.636720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.636720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946700 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.402247 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -580.539472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776174 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.698 local terms energy: -152.734103 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -598.506991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648243 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.043 local terms energy: -161.443896 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -553.797871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853330 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -153.274 Base-Backbone interact. energy: 3.471 local terms energy: -154.942900 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -511.280706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.871634 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -151.099 Base-Backbone interact. energy: 0.465 local terms energy: -140.475075 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.653370 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -143.328 Base-Backbone interact. energy: 3.896 local terms energy: -136.493676 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -513.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879598 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.069 local terms energy: -142.202011 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -493.625370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.584695 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -135.967 Base-Backbone interact. energy: 0.184 local terms energy: -124.650641 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -446.711287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192095 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -130.717 Base-Backbone interact. energy: -1.007 local terms energy: -134.587806 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 23.481 (S_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: 53 Temperature: 1.350000 Total energy: -453.761691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.761691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.523821 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.094 local terms energy: -119.542659 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 11.762 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -613.747799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.747799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972880 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.164 local terms energy: -165.829982 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -589.647534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045314 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.375 local terms energy: -155.350321 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -45.852 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -598.221934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270183 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.076 local terms energy: -162.222444 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.347 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -557.860199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267570 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.291 local terms energy: -153.881190 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -40.618 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994114 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -147.255 Base-Backbone interact. energy: 1.825 local terms energy: -131.300828 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -517.607138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758147 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -143.688 Base-Backbone interact. energy: 1.297 local terms energy: -137.435149 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -509.132692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412166 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -140.567 Base-Backbone interact. energy: 3.783 local terms energy: -137.294415 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -498.208295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.208295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521327 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -136.743 Base-Backbone interact. energy: 2.381 local terms energy: -135.850957 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -471.568917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.486136 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -121.386 Base-Backbone interact. energy: 0.210 local terms energy: -138.014127 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -433.880146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.582763 (E_RNA) where: Base-Base interactions energy: -338.252 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.100 local terms energy: -117.431302 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 21.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330158 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.001 local terms energy: -164.014079 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -598.235970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429061 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.003 local terms energy: -163.432287 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.229881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314012 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.915 local terms energy: -161.511062 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -550.967966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876426 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -152.305 Base-Backbone interact. energy: -2.039 local terms energy: -151.647501 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.842 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -509.285671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041594 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.723 local terms energy: -139.601486 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 4.756 (S_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: 55 Temperature: 1.150000 Total energy: -518.294504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015731 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -147.837 Base-Backbone interact. energy: 2.231 local terms energy: -140.942136 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.553895 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.376 local terms energy: -138.288313 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -465.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.351656 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.782 local terms energy: -131.073167 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 12.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -483.376746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407193 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.214 local terms energy: -119.373212 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -34.572 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -440.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.383647 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.994 local terms energy: -137.606476 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 21.854 (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: 56 Temperature: 0.900000 Total energy: -610.248723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.248723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.280376 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.000 local terms energy: -164.686111 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -602.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646548 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -163.685337 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -585.523977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790312 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.764 local terms energy: -158.008750 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -548.921834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629665 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.701 local terms energy: -146.414936 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -520.617091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.617091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.825393 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.049 local terms energy: -133.665061 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.696129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.601923 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -145.353 Base-Backbone interact. energy: -1.089 local terms energy: -125.946395 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -489.084296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.084296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382398 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -141.119 Base-Backbone interact. energy: 1.239 local terms energy: -122.621735 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -37.529 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -494.215225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.195033 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.720 local terms energy: -120.617946 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.980 (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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -476.965126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222208 (E_RNA) where: Base-Base interactions energy: -354.824 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.089 local terms energy: -126.309207 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -36.271 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -416.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871489 (E_RNA) where: Base-Base interactions energy: -318.139 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.856 local terms energy: -120.876555 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 23.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -615.510963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.510963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.734976 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.000 local terms energy: -167.679894 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -52.985 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -609.473116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614523 (E_RNA) where: Base-Base interactions energy: -448.072 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.000 local terms energy: -161.541989 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517223 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.388 local terms energy: -154.409479 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -553.309764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.309764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618108 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -143.954 Base-Backbone interact. energy: 3.558 local terms energy: -150.126804 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.273 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -528.903386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.688896 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.004 local terms energy: -134.779638 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -515.825425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965371 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -140.429 Base-Backbone interact. energy: -1.246 local terms energy: -146.295030 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 5.140 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.106542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854206 (E_RNA) where: Base-Base interactions energy: -379.210 where: short stacking energy: -146.483 Base-Backbone interact. energy: 2.014 local terms energy: -143.658210 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -486.288805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.881350 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -139.097 Base-Backbone interact. energy: 0.173 local terms energy: -120.168272 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -500.233785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201632 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -136.616 Base-Backbone interact. energy: 1.647 local terms energy: -133.432349 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -428.572180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.572180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.588144 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.500 local terms energy: -120.269122 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 22.016 (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: 58 Temperature: 0.900000 Total energy: -614.086337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167591 (E_RNA) where: Base-Base interactions energy: -453.680 where: short stacking energy: -176.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.486348 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.290 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -610.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219936 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.003 local terms energy: -168.140960 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.198456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131080 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -154.747 Base-Backbone interact. energy: 1.800 local terms energy: -145.972430 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -581.484716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841965 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.167 local terms energy: -159.141461 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.914 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -529.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212451 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.042 local terms energy: -129.370407 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -37.386 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -511.334194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846038 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.341 local terms energy: -132.053693 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.039201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.039201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.955229 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.613 local terms energy: -145.477922 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -486.882324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.882324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237985 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -140.581 Base-Backbone interact. energy: 3.107 local terms energy: -137.803468 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 11.356 (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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -480.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.782757 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -134.147 Base-Backbone interact. energy: 1.557 local terms energy: -127.266252 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -416.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498245 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.545 local terms energy: -108.458798 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 19.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -612.742232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.742232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.956224 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.046 local terms energy: -168.201575 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -555.917135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.202769 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -150.316 Base-Backbone interact. energy: 2.576 local terms energy: -152.893626 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -606.398833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683352 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.000 local terms energy: -168.999104 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.546 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -571.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139781 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.188 local terms energy: -149.778233 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -510.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782480 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.724 local terms energy: -135.182949 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -539.105562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.632451 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.544 local terms energy: -145.762719 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -41.793 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -492.229617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.229617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419737 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -144.740 Base-Backbone interact. energy: 0.826 local terms energy: -135.795503 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -504.312231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.312231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167002 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -134.506 Base-Backbone interact. energy: 0.537 local terms energy: -132.926615 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 2.855 (S_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: 59 Temperature: 1.300000 Total energy: -475.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613631 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.343 local terms energy: -129.039887 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 12.798 (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: 59 Temperature: 1.350000 Total energy: -386.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.017719 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.712 local terms energy: -104.661246 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 29.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -562.907676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.049496 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -152.301 Base-Backbone interact. energy: -1.502 local terms energy: -145.981540 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -602.268246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462788 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.001 local terms energy: -154.486095 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -608.720942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777436 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.075 local terms energy: -166.077196 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -579.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113124 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.244 local terms energy: -151.418051 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.629 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -546.623615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.623615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088470 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -149.482 Base-Backbone interact. energy: 2.314 local terms energy: -150.691467 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -43.129 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -517.553379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.772095 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.229 local terms energy: -139.883653 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -505.600245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931766 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -140.658 Base-Backbone interact. energy: 0.961 local terms energy: -145.410792 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -493.457950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.457950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552884 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.522 local terms energy: -119.707150 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -470.912525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.912525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.081975 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -135.517 Base-Backbone interact. energy: 1.281 local terms energy: -139.492726 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 13.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -438.209963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.209963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.960075 (E_RNA) where: Base-Base interactions energy: -342.832 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.551 local terms energy: -118.577173 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 23.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -573.190115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438340 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -156.475 Base-Backbone interact. energy: 1.336 local terms energy: -157.040508 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -604.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705009 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -160.439861 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -600.567035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004218 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.591 local terms energy: -164.392170 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -575.075636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239818 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.174 local terms energy: -154.592369 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -47.256 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: 61 Temperature: 1.100000 Total energy: -543.659192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025645 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -151.286 Base-Backbone interact. energy: 0.328 local terms energy: -138.096862 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -502.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.534637 (E_RNA) where: Base-Base interactions energy: -369.627 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.476 local terms energy: -135.431966 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -500.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.453141 (E_RNA) where: Base-Base interactions energy: -376.313 where: short stacking energy: -136.732 Base-Backbone interact. energy: 2.190 local terms energy: -129.330728 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.655873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.746971 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -145.171 Base-Backbone interact. energy: 0.022 local terms energy: -144.905220 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 13.091 (S_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: 61 Temperature: 1.300000 Total energy: -518.215852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.215852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597631 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.288 local terms energy: -135.418111 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -442.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.940646 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -140.319 Base-Backbone interact. energy: 0.321 local terms energy: -114.961716 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 21.949 (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: 62 Temperature: 0.900000 Total energy: -601.373137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518744 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.004 local terms energy: -158.090259 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -561.276085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074214 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -157.544 Base-Backbone interact. energy: 0.487 local terms energy: -145.056232 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -41.873 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -599.850301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130889 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.003 local terms energy: -159.795174 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -574.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415031 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.036 local terms energy: -150.964788 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -540.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511344 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.377 local terms energy: -140.415292 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -514.060448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.060448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497930 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -141.014 Base-Backbone interact. energy: 2.910 local terms energy: -137.496416 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -493.056094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127874 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.292 local terms energy: -128.256047 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -480.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.199573 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -145.451 Base-Backbone interact. energy: 1.617 local terms energy: -133.259639 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 13.077 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -524.870932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838424 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.617 local terms energy: -131.736302 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.458 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -426.924345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.924345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.674930 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.338 local terms energy: -129.503863 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 24.751 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.852590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229440 (E_RNA) where: Base-Base interactions energy: -441.209 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.127 local terms energy: -162.892994 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -603.581173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927265 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.751679 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.294 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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -554.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938350 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -151.941 Base-Backbone interact. energy: 2.614 local terms energy: -150.198749 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -573.496478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545713 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.019 local terms energy: -156.624651 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820405 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -152.102 Base-Backbone interact. energy: 1.165 local terms energy: -145.749793 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -513.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090257 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.072 local terms energy: -140.459041 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -508.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417708 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.513 local terms energy: -134.488788 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.487 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -528.621174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133142 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.529 local terms energy: -145.960099 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -472.507150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.067459 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -138.391 Base-Backbone interact. energy: 4.936 local terms energy: -127.745514 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -406.958713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.958713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.145010 (E_RNA) where: Base-Base interactions energy: -313.459 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.287 local terms energy: -116.398107 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 23.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -601.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023908 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.045 local terms energy: -170.248948 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.053904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461890 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.001 local terms energy: -166.683877 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.812185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018985 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.211 local terms energy: -148.255542 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -540.883913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972438 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -147.039 Base-Backbone interact. energy: 2.375 local terms energy: -130.482353 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.749 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -532.506049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849906 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.934 local terms energy: -136.338319 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -518.227385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375529 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.065 local terms energy: -131.844187 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.014607 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -152.668 Base-Backbone interact. energy: 2.068 local terms energy: -123.071884 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.593 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -503.552040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.552040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.390129 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -140.004 Base-Backbone interact. energy: 0.848 local terms energy: -134.922869 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -428.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.957298 (E_RNA) where: Base-Base interactions energy: -329.612 where: short stacking energy: -129.281 Base-Backbone interact. energy: 2.120 local terms energy: -124.465109 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 23.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -451.553049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.553049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126688 (E_RNA) where: Base-Base interactions energy: -344.437 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.194 local terms energy: -117.495986 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -614.929445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.121827 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.023 local terms energy: -171.472181 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -605.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.338121 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.000 local terms energy: -166.421208 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.563 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.165344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401247 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.500 local terms energy: -155.280881 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.711 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -543.026051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.026051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497819 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -157.476 Base-Backbone interact. energy: 0.836 local terms energy: -134.415273 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -534.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822574 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.345 local terms energy: -130.050805 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.107 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -532.294340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976813 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.523 local terms energy: -144.493970 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -504.379780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371014 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -135.829 Base-Backbone interact. energy: 3.872 local terms energy: -130.519202 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -444.267838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.407172 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.437 local terms energy: -128.083302 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 27.139 (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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -473.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.807570 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -131.367 Base-Backbone interact. energy: -1.408 local terms energy: -118.244394 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -471.323575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565882 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.866 local terms energy: -116.178195 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -618.923965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.923965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.099100 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -168.132052 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.131436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417673 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.213 local terms energy: -163.789476 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.891870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315131 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.003 local terms energy: -155.262527 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -559.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810669 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -151.561 Base-Backbone interact. energy: 0.927 local terms energy: -157.268700 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -535.990533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.990533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026447 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.039 local terms energy: -145.855536 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667980 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.642 local terms energy: -138.508256 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -497.233291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452960 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.181 local terms energy: -124.674100 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -453.417476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.417476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611391 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.594 local terms energy: -140.873702 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 26.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -465.659660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.656420 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -137.410 Base-Backbone interact. energy: 1.886 local terms energy: -129.416891 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -486.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862076 (E_RNA) where: Base-Base interactions energy: -355.707 where: short stacking energy: -131.993 Base-Backbone interact. energy: 0.147 local terms energy: -134.302616 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -609.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249790 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.630 local terms energy: -177.339738 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -53.337 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.052654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218786 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.062339 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -587.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133999 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.572 local terms energy: -155.180245 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -540.145571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153721 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -156.494 Base-Backbone interact. energy: 0.740 local terms energy: -135.689785 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807423 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.694 local terms energy: -142.336054 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -519.652642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307310 (E_RNA) where: Base-Base interactions energy: -386.708 where: short stacking energy: -137.071 Base-Backbone interact. energy: 2.195 local terms energy: -135.795013 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.520 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -487.945092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155669 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.177 local terms energy: -132.167105 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -472.088879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316594 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.161 local terms energy: -136.211150 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -423.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.708673 (E_RNA) where: Base-Base interactions energy: -306.986 where: short stacking energy: -123.658 Base-Backbone interact. energy: 0.026 local terms energy: -143.748331 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 26.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -468.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946446 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -131.653 Base-Backbone interact. energy: 1.330 local terms energy: -127.920159 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 3.502 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266497 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.125 local terms energy: -154.874680 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.375032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873426 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.002 local terms energy: -159.652387 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -546.706281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897987 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.267 local terms energy: -152.144025 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -573.144805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.419625 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.002 local terms energy: -151.966860 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -551.120194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466679 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.872 local terms energy: -144.716632 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -527.648980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277498 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -147.887 Base-Backbone interact. energy: 0.492 local terms energy: -147.948582 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -507.907563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.907563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967859 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.415 local terms energy: -137.802383 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 1.060 (S_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: 68 Temperature: 1.250000 Total energy: -463.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084567 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.558 local terms energy: -136.042856 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -489.608136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398606 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -134.602 Base-Backbone interact. energy: 0.628 local terms energy: -128.820476 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 2.790 (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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -423.780558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.780558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824014 (E_RNA) where: Base-Base interactions energy: -324.282 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.691 local terms energy: -120.851184 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 22.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.838231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054490 (E_RNA) where: Base-Base interactions energy: -444.980 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.123 local terms energy: -156.086457 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382053 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.000 local terms energy: -160.000031 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.651 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -536.862444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.862444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936003 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.643 local terms energy: -150.883135 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.453211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893651 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.003 local terms energy: -159.601323 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -535.367458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665004 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -147.314 Base-Backbone interact. energy: 1.064 local terms energy: -140.022378 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -520.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.115742 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -142.591 Base-Backbone interact. energy: 0.304 local terms energy: -141.243930 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -497.898148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.885672 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.138 local terms energy: -133.678827 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -499.494979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249233 (E_RNA) where: Base-Base interactions energy: -372.180 where: short stacking energy: -136.462 Base-Backbone interact. energy: 2.511 local terms energy: -132.580445 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -446.625968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646816 (E_RNA) where: Base-Base interactions energy: -341.564 where: short stacking energy: -136.555 Base-Backbone interact. energy: -1.441 local terms energy: -114.641014 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -396.721500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.147754 (E_RNA) where: Base-Base interactions energy: -313.011 where: short stacking energy: -118.134 Base-Backbone interact. energy: 1.446 local terms energy: -114.582689 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 29.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.833731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.833731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205103 (E_RNA) where: Base-Base interactions energy: -445.663 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.000 local terms energy: -168.542103 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -600.804995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942620 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -158.785456 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -581.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601590 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.012 local terms energy: -154.332024 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -533.298097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395523 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.256 local terms energy: -147.078094 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -532.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557656 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -146.902 Base-Backbone interact. energy: -1.005 local terms energy: -148.679642 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -535.210326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.210326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751028 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -150.084 Base-Backbone interact. energy: 4.650 local terms energy: -134.763768 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -40.635 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -505.937710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112397 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.688 local terms energy: -136.894650 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -500.179225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126948 (E_RNA) where: Base-Base interactions energy: -356.648 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.085 local terms energy: -144.394555 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -459.762396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934257 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.815 local terms energy: -124.405602 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -361.871271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.871271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778168 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.292 local terms energy: -130.678160 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 26.907 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.627216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.627216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789116 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.000 local terms energy: -170.259402 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -52.021 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.112461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284393 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -159.315610 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -583.215689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325706 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -161.873 Base-Backbone interact. energy: 1.564 local terms energy: -156.037523 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -46.306 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -537.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819128 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -151.022 Base-Backbone interact. energy: 3.459 local terms energy: -153.152601 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -534.103529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.103529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.566925 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.054 local terms energy: -134.034980 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -38.273 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -529.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751568 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -153.588 Base-Backbone interact. energy: 3.624 local terms energy: -130.587915 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -508.483911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.483911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555973 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -144.614 Base-Backbone interact. energy: 2.776 local terms energy: -143.578087 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -479.541798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.541798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637889 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -133.690 Base-Backbone interact. energy: 3.067 local terms energy: -124.501635 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -474.244010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.244010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.467747 (E_RNA) where: Base-Base interactions energy: -354.342 where: short stacking energy: -123.252 Base-Backbone interact. energy: 0.305 local terms energy: -122.430724 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.224 (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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -385.681240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.273249 (E_RNA) where: Base-Base interactions energy: -297.510 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.444 local terms energy: -115.319263 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 27.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868891 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -164.934483 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285566 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.007 local terms energy: -154.236252 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -589.087503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345580 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -165.487 Base-Backbone interact. energy: 0.203 local terms energy: -158.393382 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.956 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: 72 Temperature: 1.050000 Total energy: -535.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794669 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.593 local terms energy: -139.489676 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.619079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.619079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.605193 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -140.906 Base-Backbone interact. energy: 1.924 local terms energy: -144.960973 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -523.429959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.429959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695828 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -142.977 Base-Backbone interact. energy: 1.311 local terms energy: -133.146824 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -497.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.560708 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.027 local terms energy: -144.234148 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -476.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759020 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.022 local terms energy: -119.533031 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -37.205 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -467.815573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.815573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.389886 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -123.576 Base-Backbone interact. energy: 1.465 local terms energy: -128.145084 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -424.727219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.727219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.847550 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.325 local terms energy: -116.537396 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 24.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.774881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.774881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881564 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.000 local terms energy: -162.211164 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.793 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -596.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022461 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.036 local terms energy: -164.935036 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.629737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.629737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945265 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.004 local terms energy: -153.728316 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -542.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556984 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -148.040 Base-Backbone interact. energy: 1.894 local terms energy: -152.078881 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -534.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678085 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -146.056 Base-Backbone interact. energy: 0.475 local terms energy: -126.641980 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -518.446899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237088 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.431 local terms energy: -142.829987 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -483.416070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308724 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -141.545 Base-Backbone interact. energy: 0.915 local terms energy: -126.219937 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -459.861271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.861271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.918645 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.390 local terms energy: -112.491106 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -481.827589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477211 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.440 local terms energy: -132.185741 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -39.025 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: 73 Temperature: 1.350000 Total energy: -426.101865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.101865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561292 (E_RNA) where: Base-Base interactions energy: -329.044 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.727 local terms energy: -120.790939 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 24.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -616.041126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.233022 (E_RNA) where: Base-Base interactions energy: -446.903 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.001 local terms energy: -169.329478 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882218 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -165.769615 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -592.907057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080879 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.013 local terms energy: -159.319280 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.536 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -547.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634127 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -150.174 Base-Backbone interact. energy: 2.871 local terms energy: -152.911876 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.515 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -524.677028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.474338 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -145.896 Base-Backbone interact. energy: 1.851 local terms energy: -140.303477 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -535.294016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777391 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.431 local terms energy: -128.627813 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.138579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.090885 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -148.439 Base-Backbone interact. energy: -1.753 local terms energy: -126.495177 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.262146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.668828 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -135.911 Base-Backbone interact. energy: 3.040 local terms energy: -128.640545 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -495.942757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414505 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -136.990 Base-Backbone interact. energy: 0.895 local terms energy: -137.517915 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 2.472 (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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -423.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.191187 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.436 local terms energy: -114.019134 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 21.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -610.324565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558857 (E_RNA) where: Base-Base interactions energy: -445.904 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.052 local terms energy: -164.603467 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -51.723 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: 75 Temperature: 0.950000 Total energy: -604.732810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929306 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.002 local terms energy: -158.121466 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.628 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: 75 Temperature: 1.000000 Total energy: -589.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051083 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.114334 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -45.312 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -553.620188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.620188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084920 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -153.469 Base-Backbone interact. energy: 0.977 local terms energy: -145.659813 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -526.838838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479608 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.556 local terms energy: -135.615164 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -522.364026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.364026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111855 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.636 local terms energy: -139.702291 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 8.748 (S_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: 75 Temperature: 1.200000 Total energy: -502.169796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.582651 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.189 local terms energy: -128.396498 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -503.032703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935529 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -139.226 Base-Backbone interact. energy: 1.715 local terms energy: -134.150153 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 4.903 (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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -494.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394748 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.580 local terms energy: -121.082045 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -40.824 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: 75 Temperature: 1.350000 Total energy: -446.815046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.815046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.925845 (E_RNA) where: Base-Base interactions energy: -336.745 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.154 local terms energy: -132.026989 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 22.111 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338677 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.001 local terms energy: -167.221343 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.277 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: 76 Temperature: 0.950000 Total energy: -598.624452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785202 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.110934 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -594.737473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026945 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.050 local terms energy: -157.120590 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -562.830530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204846 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -154.761 Base-Backbone interact. energy: -1.119 local terms energy: -144.398105 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -541.629909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.069521 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.400 local terms energy: -136.465857 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -532.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854758 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -145.211 Base-Backbone interact. energy: 1.917 local terms energy: -133.165667 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -509.754619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.754619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.405174 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -142.153 Base-Backbone interact. energy: 3.175 local terms energy: -129.366943 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 3.651 (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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -490.668547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186827 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.928 local terms energy: -132.515457 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -535.741447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.741447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.661232 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -147.191 Base-Backbone interact. energy: 0.538 local terms energy: -145.820964 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -417.715951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.715951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.861151 (E_RNA) where: Base-Base interactions energy: -312.105 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.622 local terms energy: -129.134156 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -614.475890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580951 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.042 local terms energy: -171.359635 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -609.043172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160296 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.010 local terms energy: -169.934225 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -51.311 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: 77 Temperature: 1.000000 Total energy: -597.614735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.614735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794063 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.042 local terms energy: -155.125429 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.334 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -541.353363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137053 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.506 local terms energy: -150.271030 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -542.634094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.634094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289971 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -149.845 Base-Backbone interact. energy: 1.514 local terms energy: -144.352517 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.656 (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: 77 Temperature: 1.150000 Total energy: -521.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194183 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.272 local terms energy: -131.605772 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.745 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.916814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.916814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335733 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -145.757 Base-Backbone interact. energy: -1.280 local terms energy: -132.435432 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.419 (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: 77 Temperature: 1.250000 Total energy: -551.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796960 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.010 local terms energy: -141.263329 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -475.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.974209 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -131.593 Base-Backbone interact. energy: -1.014 local terms energy: -133.721635 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -404.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.788047 (E_RNA) where: Base-Base interactions energy: -314.134 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.330 local terms energy: -111.324773 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 21.751 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -621.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.147019 (E_RNA) where: Base-Base interactions energy: -451.476 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.001 local terms energy: -169.670081 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -603.552836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623384 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.002 local terms energy: -166.130617 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.088 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: 78 Temperature: 1.000000 Total energy: -597.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547605 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.000 local terms energy: -160.007206 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -547.023540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233988 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.315 local terms energy: -140.244359 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -544.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299435 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.122 local terms energy: -154.690545 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.945856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909897 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.278 local terms energy: -140.067107 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.964 (S_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: 78 Temperature: 1.200000 Total energy: -551.286105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517058 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.003 local terms energy: -139.412100 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -525.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812370 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -142.247 Base-Backbone interact. energy: 1.084 local terms energy: -146.188509 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 2.946 (S_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: 78 Temperature: 1.300000 Total energy: -473.380554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.380554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.179397 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -133.105 Base-Backbone interact. energy: 1.731 local terms energy: -124.707755 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 7.799 (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: 78 Temperature: 1.350000 Total energy: -414.353740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.353740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836827 (E_RNA) where: Base-Base interactions energy: -323.161 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.998 local terms energy: -110.678033 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 20.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -625.894143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.894143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.975738 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.002 local terms energy: -174.737041 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.685432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080680 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.002 local terms energy: -169.303540 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645200 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.025 local terms energy: -162.248496 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -546.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780328 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.033 local terms energy: -139.882573 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -41.092 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -532.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018980 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.389 local terms energy: -134.280553 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 1.572 (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: 79 Temperature: 1.150000 Total energy: -530.686269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.686269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160396 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -145.400 Base-Backbone interact. energy: 1.304 local terms energy: -142.913267 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -551.649940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.649940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891068 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.063 local terms energy: -138.352278 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -509.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250090 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.483 local terms energy: -129.057578 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -498.700758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.700758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.843168 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.698 Base-Backbone interact. energy: -1.389 local terms energy: -131.047465 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -413.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.487716 (E_RNA) where: Base-Base interactions energy: -307.839 where: short stacking energy: -121.333 Base-Backbone interact. energy: -1.065 local terms energy: -129.583715 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 24.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -617.291785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.291785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.452899 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.239 local terms energy: -172.941055 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.824083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951959 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.000 local terms energy: -166.747405 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052294 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.123 local terms energy: -160.521269 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.733565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.733565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894258 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.286 local terms energy: -147.933537 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -39.930 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.082785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238881 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -147.066 Base-Backbone interact. energy: -1.075 local terms energy: -137.953349 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -540.112900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688470 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.390 local terms energy: -149.266226 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -557.288018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422681 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.049 local terms energy: -142.378651 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -511.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895825 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.139 local terms energy: -135.612539 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -506.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788939 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -143.885 Base-Backbone interact. energy: 1.822 local terms energy: -127.871397 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -363.151911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.151911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910366 (E_RNA) where: Base-Base interactions energy: -288.876 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.788 local terms energy: -100.245981 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 26.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.365691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.370254 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.001 local terms energy: -165.478749 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.686460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162515 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.004 local terms energy: -158.971532 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -606.713158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068856 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.835505 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -531.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973629 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.282 local terms energy: -143.468496 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -41.560 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -545.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747950 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.696 local terms energy: -141.620565 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.781 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -571.372365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767594 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.280 local terms energy: -150.054497 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -511.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623208 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.555 local terms energy: -134.785681 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -514.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476614 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.482 local terms energy: -140.566783 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -488.903392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.903392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.943345 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.705 local terms energy: -123.790275 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -401.361195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.666769 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.444 local terms energy: -103.274764 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 23.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.534890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.534890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.661085 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.002 local terms energy: -166.976019 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -605.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706749 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.011 local terms energy: -164.746979 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -590.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371332 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.007 local terms energy: -156.419057 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -539.511210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.511210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829619 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.383 local terms energy: -141.159227 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.492 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -566.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021070 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.003 local terms energy: -148.780107 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -544.773342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319936 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.522 local terms energy: -132.570611 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -517.533237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690842 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -140.227 Base-Backbone interact. energy: 3.323 local terms energy: -151.458581 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -506.153209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463114 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -134.500 Base-Backbone interact. energy: 4.593 local terms energy: -127.464811 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.144 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: 82 Temperature: 1.300000 Total energy: -496.115880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922512 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -145.865 Base-Backbone interact. energy: 3.805 local terms energy: -121.054552 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -419.343996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.343996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.162323 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.902 local terms energy: -113.488951 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 16.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422694 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.000 local terms energy: -164.184578 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.897344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314025 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.665340 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -51.016 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -594.152898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672772 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.002 local terms energy: -159.250772 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.005 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -590.140638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437496 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.005 local terms energy: -149.808340 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -532.485491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.641415 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.928 local terms energy: -138.606767 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -38.784 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.997876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661230 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.054 local terms energy: -144.305689 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.313030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696972 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.535 local terms energy: -137.688969 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -41.447 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: 83 Temperature: 1.250000 Total energy: -514.624417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637907 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.025 local terms energy: -135.160963 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -487.868147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.868147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.297732 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.486 local terms energy: -128.145518 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -465.223438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.223438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211496 (E_RNA) where: Base-Base interactions energy: -361.652 where: short stacking energy: -137.839 Base-Backbone interact. energy: -0.226 local terms energy: -123.334074 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 19.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.554540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698629 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.001 local terms energy: -166.789975 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832930 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.001 local terms energy: -161.409278 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -604.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844676 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.047 local terms energy: -162.881410 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.460 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: 84 Temperature: 1.050000 Total energy: -582.467209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836064 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.128 local terms energy: -153.301922 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -539.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105649 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -153.022 Base-Backbone interact. energy: 1.465 local terms energy: -145.346384 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -527.148719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570804 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -139.725 Base-Backbone interact. energy: 3.033 local terms energy: -151.729625 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.872783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095595 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -144.215 Base-Backbone interact. energy: 1.636 local terms energy: -129.858553 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -523.819813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492827 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.642 local terms energy: -131.039049 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -490.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.291866 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -142.722 Base-Backbone interact. energy: -1.000 local terms energy: -138.343270 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 18.206 (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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -469.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032406 (E_RNA) where: Base-Base interactions energy: -349.724 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.809 local terms energy: -121.499095 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.251979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.251979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.513003 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.291 local terms energy: -166.374452 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -609.043633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196206 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.002 local terms energy: -164.735618 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.057757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346612 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.640640 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.754 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: 85 Temperature: 1.050000 Total energy: -553.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692917 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.242 local terms energy: -146.965303 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -579.219166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334519 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.003 local terms energy: -152.690863 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.461609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.021463 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -139.877 Base-Backbone interact. energy: 1.545 local terms energy: -142.818701 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -38.320 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.527456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074585 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -143.730 Base-Backbone interact. energy: 1.689 local terms energy: -139.929603 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -528.543190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699241 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -145.260 Base-Backbone interact. energy: 2.648 local terms energy: -127.350746 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -44.794 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -466.288561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116667 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.307 local terms energy: -120.475417 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 19.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -510.215251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.287719 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.638 local terms energy: -136.965713 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.152388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378133 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.240 local terms energy: -169.428050 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -603.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736270 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.396785 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -560.008429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950718 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.454 local terms energy: -149.020182 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -589.336166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574039 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -172.108 Base-Backbone interact. energy: 0.161 local terms energy: -151.891014 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.727 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: 86 Temperature: 1.100000 Total energy: -545.655552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434793 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -152.924 Base-Backbone interact. energy: 2.714 local terms energy: -141.289847 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -569.266382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574741 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.005 local terms energy: -154.671616 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -535.064977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490322 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -154.326 Base-Backbone interact. energy: -2.060 local terms energy: -128.170040 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -8.930 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.858870 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -135.665 Base-Backbone interact. energy: -1.071 local terms energy: -134.172274 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -493.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.719709 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -130.396 Base-Backbone interact. energy: -2.432 local terms energy: -123.379738 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -459.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.737978 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.481 local terms energy: -133.387089 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 19.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -602.380598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807656 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.001 local terms energy: -163.950681 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.655 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -604.977043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093079 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.002 local terms energy: -165.118837 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -560.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903813 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -153.309 Base-Backbone interact. energy: 1.403 local terms energy: -160.045482 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484876 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.499530 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.376 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -525.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.536141 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.688 local terms energy: -148.804786 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -554.745730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319289 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.536 local terms energy: -146.426704 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -45.606 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: 87 Temperature: 1.200000 Total energy: -571.694774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222846 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.292 local terms energy: -150.349312 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -50.547 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -504.958505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445382 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.265 local terms energy: -125.774017 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -493.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804908 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -139.797 Base-Backbone interact. energy: 2.284 local terms energy: -128.670955 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -471.938129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034153 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.154 local terms energy: -128.179987 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.972678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147756 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.042 local terms energy: -173.206951 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.921 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263505 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.372451 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -588.158813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419391 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.004 local terms energy: -158.181218 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -562.918070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330049 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.702 local terms energy: -156.173121 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -538.054429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681883 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -145.905 Base-Backbone interact. energy: 0.480 local terms energy: -145.216874 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.359 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -552.235334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537277 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.360 local terms energy: -135.799061 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -533.313624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561014 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.215 local terms energy: -146.980044 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -554.414786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633358 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.001 local terms energy: -140.910363 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -519.249031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080978 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -146.804 Base-Backbone interact. energy: 0.990 local terms energy: -130.103561 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.473 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -484.321196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449885 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -141.311 Base-Backbone interact. energy: 0.164 local terms energy: -132.430579 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 18.129 (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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105359 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.001 local terms energy: -161.231805 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.899 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: 89 Temperature: 0.950000 Total energy: -593.252107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474227 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.005 local terms energy: -159.482843 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -52.339 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200834 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.388816 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -569.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629450 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -150.576 Base-Backbone interact. energy: 0.801 local terms energy: -154.301380 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -539.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602492 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.549 local terms energy: -149.975841 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -549.447428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800587 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.263 local terms energy: -145.707912 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -524.308673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515445 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -148.405 Base-Backbone interact. energy: 1.063 local terms energy: -135.950980 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.460 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.511579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673439 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -136.572 Base-Backbone interact. energy: 1.173 local terms energy: -136.196011 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -538.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103077 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.006 local terms energy: -134.329423 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.228 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -479.236415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.746528 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -142.009 Base-Backbone interact. energy: 0.080 local terms energy: -129.283404 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 19.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.265737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673520 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -160.707385 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.258952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606692 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.003 local terms energy: -162.066779 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.144906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517965 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.002 local terms energy: -151.997560 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -559.869407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132567 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -163.862 Base-Backbone interact. energy: 5.370 local terms energy: -141.807147 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -563.342818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017917 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.186 local terms energy: -152.116642 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -521.392744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193764 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -146.024 Base-Backbone interact. energy: 0.012 local terms energy: -132.545634 where: bonds (distance) C4'-P energy: -7.886 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -508.744766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646815 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -142.778 Base-Backbone interact. energy: 0.451 local terms energy: -135.956389 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.072400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225050 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -139.485 Base-Backbone interact. energy: 0.340 local terms energy: -139.240421 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -549.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935646 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.002 local terms energy: -128.834498 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -472.396228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.396228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070338 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.105 local terms energy: -138.343636 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 18.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426122 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -178.361 Base-Backbone interact. energy: -0.532 local terms energy: -158.193717 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -593.861141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199602 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.001 local terms energy: -156.141511 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438357 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.000 local terms energy: -162.168445 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.914 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: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -568.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832486 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.322 local terms energy: -143.850050 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -44.674 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -550.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157780 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -156.268 Base-Backbone interact. energy: 0.966 local terms energy: -141.580172 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -519.557313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875580 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.716 local terms energy: -137.956358 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -515.146507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.918485 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -140.953 Base-Backbone interact. energy: 2.214 local terms energy: -137.012537 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -545.952578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180674 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.043 local terms energy: -142.690580 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.139 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -486.214282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698455 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.486 local terms energy: -119.573359 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -34.406 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: 91 Temperature: 1.350000 Total energy: -472.743823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.743823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235406 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.886 local terms energy: -133.002117 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -598.722848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087848 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.447 local terms energy: -162.973446 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -591.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012526 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -156.840967 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427480 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.667605 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -572.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508996 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.419 local terms energy: -147.167186 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -551.332044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791185 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -150.369 Base-Backbone interact. energy: 1.682 local terms energy: -147.529795 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -524.386317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.857639 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -139.082 Base-Backbone interact. energy: 0.727 local terms energy: -143.082358 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -549.728297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531378 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.007 local terms energy: -143.683748 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.294 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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -499.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188477 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.756 local terms energy: -124.354034 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -479.476130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.576673 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -131.550 Base-Backbone interact. energy: 1.371 local terms energy: -132.656310 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -470.092737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.092737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.237015 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.099 local terms energy: -135.916804 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 18.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -599.352671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555002 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.002 local terms energy: -158.106754 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.989 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.848074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896598 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.002 local terms energy: -168.861972 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288431 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.158 local terms energy: -156.901452 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -552.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604907 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.092 local terms energy: -144.682905 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -559.624390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362078 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.460 local terms energy: -151.255625 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -551.137792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704493 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.003 local terms energy: -147.424654 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.775825 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.097 local terms energy: -145.288950 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -500.485426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691274 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.181 local terms energy: -133.976418 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -496.623481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401212 (E_RNA) where: Base-Base interactions energy: -368.786 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.196 local terms energy: -129.344774 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -473.951857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.951857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351580 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -137.146 Base-Backbone interact. energy: 1.524 local terms energy: -128.988036 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 17.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.896872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019563 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.686065 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -598.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954050 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.003 local terms energy: -155.974096 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -596.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621674 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.165 local terms energy: -156.645571 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -558.898897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.332740 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -164.681 Base-Backbone interact. energy: 0.078 local terms energy: -140.979540 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -568.510207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773414 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.209 local terms energy: -146.621104 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -565.212580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791374 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.249 local terms energy: -151.026430 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -46.826 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245446 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.091 local terms energy: -145.087621 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -514.099445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497767 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.290 local terms energy: -126.454382 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -475.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923883 (E_RNA) where: Base-Base interactions energy: -365.932 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.165 local terms energy: -130.240407 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 20.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -476.876064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019895 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -136.262 Base-Backbone interact. energy: 2.027 local terms energy: -109.250925 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.565957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895965 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.003 local terms energy: -172.946778 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -599.797432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938498 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -161.077308 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -598.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279526 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.014 local terms energy: -154.281005 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -573.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520220 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.607 local terms energy: -154.867688 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -549.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510164 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -154.482 Base-Backbone interact. energy: 0.501 local terms energy: -144.291366 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -517.564852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.619296 (E_RNA) where: Base-Base interactions energy: -386.658 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.061 local terms energy: -132.900373 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -569.442564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857084 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -162.683 Base-Backbone interact. energy: 0.599 local terms energy: -146.677817 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.821227 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -139.753 Base-Backbone interact. energy: 2.399 local terms energy: -126.087155 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.728 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -474.281100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.390875 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.004 local terms energy: -131.435323 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -450.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446957 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -120.075 Base-Backbone interact. energy: 3.330 local terms energy: -117.157498 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.826600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007661 (E_RNA) where: Base-Base interactions energy: -451.033 where: short stacking energy: -175.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.852778 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -602.885440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054035 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.002 local terms energy: -158.801175 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.973 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.220457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326567 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.933448 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -569.689445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087053 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.091 local terms energy: -148.550115 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -44.678 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -555.407281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918611 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -157.528 Base-Backbone interact. energy: 1.059 local terms energy: -142.878191 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490458 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.190 local terms energy: -143.749451 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 5.017 (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: 96 Temperature: 1.200000 Total energy: -570.445340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771824 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.001 local terms energy: -156.394810 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -530.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245432 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -146.559 Base-Backbone interact. energy: 4.342 local terms energy: -142.165939 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -468.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142911 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.481 local terms energy: -113.522577 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -470.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.481074 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -142.083 Base-Backbone interact. energy: 0.120 local terms energy: -111.957229 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202741 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.127 local terms energy: -160.724106 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.283986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.520779 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.290 local terms energy: -157.966489 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.324 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -599.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199285 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.127 local terms energy: -151.961701 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.564 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -568.421195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909491 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.249 local terms energy: -148.835022 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -571.933963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177780 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.873 local terms energy: -155.003558 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -580.722746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846502 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.002 local terms energy: -154.356969 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -533.167675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376562 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -141.465 Base-Backbone interact. energy: 1.224 local terms energy: -144.134064 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -498.036447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793696 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.425 local terms energy: -135.670962 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -517.884125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613639 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -142.623 Base-Backbone interact. energy: 9.173 local terms energy: -135.125109 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -478.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.773505 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.340 local terms energy: -127.309227 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 13.091 (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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -601.510329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707039 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.766809 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.108329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219627 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.041 local terms energy: -161.518351 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.411 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -599.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529012 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.007501 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -568.814526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888866 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -159.604 Base-Backbone interact. energy: 0.140 local terms energy: -143.728922 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472688 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.003 local terms energy: -153.974961 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -566.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801109 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.947 local terms energy: -152.602558 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -516.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.880712 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -141.758 Base-Backbone interact. energy: 2.002 local terms energy: -136.105377 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -521.691994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.088084 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -146.918 Base-Backbone interact. energy: 2.603 local terms energy: -127.721482 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -41.312 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -505.569068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039855 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -136.272 Base-Backbone interact. energy: 4.572 local terms energy: -124.181974 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -465.040620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.040620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443157 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.346 local terms energy: -134.453409 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.552119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713713 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.010 local terms energy: -164.114773 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -602.936767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131401 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.000 local terms energy: -159.196155 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103917 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.240 local terms energy: -170.738079 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -578.304043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640708 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.004 local terms energy: -151.686751 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -564.481555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974169 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -152.453 Base-Backbone interact. energy: 3.177 local terms energy: -151.069836 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -557.091916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404680 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.899 local terms energy: -147.101753 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -524.397532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119695 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.556 local terms energy: -145.274787 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -511.889552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922959 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -140.682 Base-Backbone interact. energy: 3.165 local terms energy: -136.537850 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -513.968783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864906 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.081 local terms energy: -122.134487 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -442.611704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.942246 (E_RNA) where: Base-Base interactions energy: -344.270 where: short stacking energy: -126.054 Base-Backbone interact. energy: 2.126 local terms energy: -114.798043 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 14.331 (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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -618.987458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.987458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.161185 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.001 local terms energy: -171.784082 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -608.235808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352205 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -176.791 Base-Backbone interact. energy: -0.003 local terms energy: -157.688889 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.753948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093602 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.594 local terms energy: -162.267588 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747284 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.000 local terms energy: -162.497815 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -560.054408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.581233 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.384 local terms energy: -151.623388 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.127972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465660 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -151.063 Base-Backbone interact. energy: 1.009 local terms energy: -130.680643 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.338 (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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -503.206905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297756 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -137.436 Base-Backbone interact. energy: 6.047 local terms energy: -134.339873 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.091 (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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -514.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586012 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -147.281 Base-Backbone interact. energy: 2.600 local terms energy: -131.752428 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -506.275761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774722 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -142.579 Base-Backbone interact. energy: 1.178 local terms energy: -124.830301 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -445.239173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.239173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085288 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.302 local terms energy: -118.408166 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 16.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -604.111340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383210 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.007 local terms energy: -162.606461 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -607.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794713 (E_RNA) where: Base-Base interactions energy: -451.455 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.337936 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -588.502516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612640 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.005 local terms energy: -157.752985 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -569.893787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198089 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -163.509 Base-Backbone interact. energy: 2.112 local terms energy: -146.017593 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -583.033687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258421 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.122 local terms energy: -152.130858 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.102410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224707 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -151.155 Base-Backbone interact. energy: 1.384 local terms energy: -143.776360 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -517.120138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675636 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -140.384 Base-Backbone interact. energy: -1.568 local terms energy: -131.260137 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.401 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -521.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845771 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -143.745 Base-Backbone interact. energy: 2.110 local terms energy: -128.930302 where: bonds (distance) C4'-P energy: -7.719 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -42.964 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -510.285001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844149 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.610 local terms energy: -129.555890 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -441.716413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.716413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.197739 (E_RNA) where: Base-Base interactions energy: -337.240 where: short stacking energy: -124.753 Base-Backbone interact. energy: 3.161 local terms energy: -120.163799 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 11.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.992275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151205 (E_RNA) where: Base-Base interactions energy: -450.445 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.788 local terms energy: -157.055108 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.175148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512436 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.702615 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.574 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: 102 Temperature: 1.000000 Total energy: -578.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597660 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.359 local terms energy: -153.063314 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.278276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354606 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.156 local terms energy: -154.273367 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -589.260542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636233 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.124 local terms energy: -160.371636 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -551.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453808 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -153.967 Base-Backbone interact. energy: 0.361 local terms energy: -142.961236 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -539.564718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.254736 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -144.428 Base-Backbone interact. energy: 3.147 local terms energy: -151.474042 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -517.399436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996461 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.778 local terms energy: -131.143589 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -493.106025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114406 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -136.068 Base-Backbone interact. energy: 9.746 local terms energy: -135.887227 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.016 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -453.168814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.168814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.542395 (E_RNA) where: Base-Base interactions energy: -348.337 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.138 local terms energy: -120.124029 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 15.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.850561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974197 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.002 local terms energy: -166.772776 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -596.799612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.799612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262381 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.158 local terms energy: -164.871769 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -578.547837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029029 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.868 local terms energy: -164.341694 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.267897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398879 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.074 local terms energy: -158.596883 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -597.923448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.923448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069050 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.293 local terms energy: -154.495108 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -551.353297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561385 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.239 local terms energy: -144.550386 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -530.952382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452765 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -148.010 Base-Backbone interact. energy: 0.194 local terms energy: -128.599056 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -502.641088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140616 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -133.192 Base-Backbone interact. energy: 0.623 local terms energy: -140.619632 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -494.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489955 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.757 local terms energy: -127.878245 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -461.851387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.851387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.364675 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.082 local terms energy: -134.342005 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.764453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879126 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.002 local terms energy: -163.838753 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.525 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -609.342229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506275 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -167.179870 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.744377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046915 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.002 local terms energy: -152.318723 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -568.135722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447760 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -162.120 Base-Backbone interact. energy: -1.736 local terms energy: -150.304996 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -43.767 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -574.797906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935479 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.005 local terms energy: -152.925283 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -541.325577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.421661 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -153.828 Base-Backbone interact. energy: 0.705 local terms energy: -140.274316 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -530.125854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767531 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -144.702 Base-Backbone interact. energy: 1.438 local terms energy: -141.324491 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -40.165 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -501.780498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.780498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.591298 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.701 local terms energy: -139.748203 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -475.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464241 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -133.546 Base-Backbone interact. energy: 2.446 local terms energy: -119.243666 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -435.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.630449 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.004 local terms energy: -114.830156 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 14.101 (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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.684782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802861 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.000 local terms energy: -161.943901 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.374277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514249 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.042 local terms energy: -161.473337 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.250 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: 105 Temperature: 1.000000 Total energy: -593.845721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095611 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -160.073092 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.902 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -598.060163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372698 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.003 local terms energy: -162.592325 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -556.624917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004306 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.854 local terms energy: -145.699920 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -542.162146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370965 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.105 local terms energy: -140.172442 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.042097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.412615 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.169 local terms energy: -121.762043 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.450136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.450136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542207 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -154.137 Base-Backbone interact. energy: -1.023 local terms energy: -121.487015 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -505.826854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.826854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736120 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.114 local terms energy: -133.937920 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -437.327562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.327562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.626207 (E_RNA) where: Base-Base interactions energy: -338.324 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.447 local terms energy: -112.854722 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.672859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705549 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.125 local terms energy: -161.872261 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -606.405822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614272 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.043 local terms energy: -164.174690 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.397 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -598.014244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.014244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318233 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -169.707 Base-Backbone interact. energy: 1.485 local terms energy: -167.640521 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -590.277913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305232 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.204743 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -560.025066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322704 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.431 local terms energy: -139.786490 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -523.340855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.340855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.597653 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -136.449 Base-Backbone interact. energy: 2.499 local terms energy: -144.634966 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -532.413074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.152959 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.027 local terms energy: -137.279478 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -505.234011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353799 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -123.613 Base-Backbone interact. energy: 0.389 local terms energy: -146.686976 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.158 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -498.875897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.875897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960717 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -133.113 Base-Backbone interact. energy: 1.774 local terms energy: -128.150557 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -454.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.952960 (E_RNA) where: Base-Base interactions energy: -343.101 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.072 local terms energy: -125.779422 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 14.047 (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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -605.542887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662276 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -168.516910 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.623 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543311 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.012 local terms energy: -168.847533 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.133942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.790736 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.283945 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.417 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -598.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001083 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.160 local terms energy: -158.404385 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.742 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -575.201256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402650 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -160.058 Base-Backbone interact. energy: 0.486 local terms energy: -146.365160 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.201 (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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -538.930214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.930214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643038 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.028 local terms energy: -144.999937 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -531.244430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745319 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -144.784 Base-Backbone interact. energy: 0.015 local terms energy: -144.434227 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.092 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -489.842805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487970 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.661 local terms energy: -115.372718 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -489.391531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321573 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -125.507 Base-Backbone interact. energy: 1.704 local terms energy: -125.834478 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -454.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587088 (E_RNA) where: Base-Base interactions energy: -346.808 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.008 local terms energy: -118.770858 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 10.680 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.788753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.788753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243165 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.132 local terms energy: -165.923435 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.680972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195724 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.003 local terms energy: -164.882965 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.578 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -586.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195841 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.002 local terms energy: -153.239716 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -592.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313407 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.003 local terms energy: -162.391411 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.770 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -560.112367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429150 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.405 local terms energy: -150.069233 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -539.497439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048800 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.339 local terms energy: -123.739132 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -537.490102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986415 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.052 local terms energy: -141.386917 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -497.820523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.820523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296087 (E_RNA) where: Base-Base interactions energy: -374.330 where: short stacking energy: -137.666 Base-Backbone interact. energy: -1.159 local terms energy: -122.807542 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.687 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -481.544804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.584955 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -136.432 Base-Backbone interact. energy: 0.298 local terms energy: -129.456960 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -443.366989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.231471 (E_RNA) where: Base-Base interactions energy: -322.423 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.009 local terms energy: -131.798700 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -616.463441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.697047 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.001 local terms energy: -170.488604 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.162 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: 109 Temperature: 0.950000 Total energy: -599.664572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847467 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.559727 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -602.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299646 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.003 local terms energy: -161.527403 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.707072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259205 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.007 local terms energy: -155.103479 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -563.267116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610554 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.579 local terms energy: -140.699372 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -531.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272532 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.313 local terms energy: -145.653402 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.024443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.557928 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -146.716 Base-Backbone interact. energy: 0.322 local terms energy: -142.531008 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -509.018137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.264815 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.425 local terms energy: -142.371339 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -504.713969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.713969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.842048 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -133.872 Base-Backbone interact. energy: 1.182 local terms energy: -131.389712 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. 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: -438.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945632 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.506 local terms energy: -109.162519 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 19.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.597346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641055 (E_RNA) where: Base-Base interactions energy: -453.070 where: short stacking energy: -179.608 Base-Backbone interact. energy: -0.001 local terms energy: -158.569547 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.459493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623437 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.432610 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.397 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: 110 Temperature: 1.000000 Total energy: -591.573700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705266 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.007 local terms energy: -155.029561 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -594.730891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360284 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.281 local terms energy: -169.440927 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.867149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930462 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.878 local terms energy: -155.361047 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.874993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.874993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181655 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -152.531 Base-Backbone interact. energy: 0.913 local terms energy: -136.566438 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -507.851649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347829 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.466 local terms energy: -131.355301 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -522.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.251656 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -142.426 Base-Backbone interact. energy: -1.034 local terms energy: -142.911038 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -499.438640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.438640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246708 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -138.686 Base-Backbone interact. energy: 1.034 local terms energy: -131.504772 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -437.729325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.729325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.120018 (E_RNA) where: Base-Base interactions energy: -331.627 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.248 local terms energy: -121.245012 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 15.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -608.328971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.328971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.505484 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.004 local terms energy: -167.265736 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.206154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751843 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.416 local terms energy: -161.205665 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883899 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.002 local terms energy: -162.307859 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.469 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.325542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442038 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.006 local terms energy: -150.027107 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.211869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504306 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.912 local terms energy: -153.506961 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -44.818 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -542.310075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533575 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -148.071 Base-Backbone interact. energy: 1.296 local terms energy: -150.235702 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -509.861932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.291751 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.092 local terms energy: -125.117826 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -515.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992005 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -140.813 Base-Backbone interact. energy: 1.322 local terms energy: -130.415801 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -40.256 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -501.625151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.625151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396893 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -132.111 Base-Backbone interact. energy: 1.545 local terms energy: -134.773776 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -431.791467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343094 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.174 local terms energy: -123.345182 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 14.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -605.190556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244067 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.002 local terms energy: -160.091505 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -51.232 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875242 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.001 local terms energy: -168.052276 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.587 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.410357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202081 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.617558 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.418787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888361 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.007 local terms energy: -152.286236 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -49.946 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -562.035280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176160 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.733 local terms energy: -139.156107 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -45.642 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -543.783623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147343 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -151.535 Base-Backbone interact. energy: 1.456 local terms energy: -154.196051 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -519.654461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420349 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -149.333 Base-Backbone interact. energy: 1.807 local terms energy: -132.723851 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -499.759208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230369 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.241 local terms energy: -134.839124 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -501.825305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.825305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.090531 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.448 local terms energy: -127.615939 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -413.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.114117 (E_RNA) where: Base-Base interactions energy: -304.988 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.024 local terms energy: -122.101988 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 13.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.123580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233442 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.904416 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -604.212558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330745 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.000 local terms energy: -170.907831 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406795 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.002 local terms energy: -160.323720 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.930 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -573.319814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636186 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.284 local terms energy: -146.172864 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.316 (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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -583.094827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356703 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.239 local terms energy: -160.663475 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.970 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -518.205590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.205590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975542 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.436 local terms energy: -135.566343 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -529.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.585056 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -147.158 Base-Backbone interact. energy: 3.176 local terms energy: -138.715400 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -502.689679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262413 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.167 local terms energy: -132.492307 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -490.859068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.859068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888399 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.148 local terms energy: -126.910278 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -435.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.975090 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -129.198 Base-Backbone interact. energy: 1.155 local terms energy: -120.739393 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.438324 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.001 local terms energy: -168.307876 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -608.315082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522824 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.014 local terms energy: -170.909648 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.604253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743661 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.005 local terms energy: -153.570006 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.580 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -577.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600604 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -157.935 Base-Backbone interact. energy: 0.531 local terms energy: -152.016679 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -43.658 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -572.000187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222078 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.221 local terms energy: -150.097823 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -526.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.885916 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.129 local terms energy: -143.090841 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 1.684 (S_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: 114 Temperature: 1.200000 Total energy: -497.313665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.313665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529662 (E_RNA) where: Base-Base interactions energy: -369.296 where: short stacking energy: -140.270 Base-Backbone interact. energy: 1.779 local terms energy: -131.167756 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -531.967063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.341038 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -146.840 Base-Backbone interact. energy: 0.607 local terms energy: -135.383009 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -505.899418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.899418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087010 (E_RNA) where: Base-Base interactions energy: -368.904 where: short stacking energy: -140.998 Base-Backbone interact. energy: 0.868 local terms energy: -139.415713 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -416.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232082 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.747 local terms energy: -119.588074 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 17.082 (S_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: 115 Temperature: 0.900000 Total energy: -601.419892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067820 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.002 local terms energy: -161.526239 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.419 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -605.755760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873728 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.001 local terms energy: -162.951184 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -593.547611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110191 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.238 local terms energy: -159.578627 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -586.275638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731765 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.002 local terms energy: -160.312785 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -562.506456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.506456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886936 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.612 local terms energy: -141.770159 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -540.824433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.824433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.077076 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.000 local terms energy: -136.797594 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -40.590 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -501.294263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751896 (E_RNA) where: Base-Base interactions energy: -374.615 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.449 local terms energy: -131.183236 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -548.074010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429745 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.000 local terms energy: -143.367079 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -517.494472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.494472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147704 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -149.064 Base-Backbone interact. energy: 5.439 local terms energy: -134.939656 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -449.963415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858994 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.918 local terms energy: -128.236447 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 13.896 (S_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: 116 Temperature: 0.900000 Total energy: -610.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871005 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.002 local terms energy: -171.544440 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -593.173283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434272 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.781753 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -590.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341911 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.005 local terms energy: -150.432659 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.054 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -594.308908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390750 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.049 local terms energy: -165.488168 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -569.086774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213536 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.267 local terms energy: -151.747179 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -532.259342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.259342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.016729 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -147.811 Base-Backbone interact. energy: 1.299 local terms energy: -146.783471 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.146 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -593.079079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317953 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.001 local terms energy: -153.751041 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -507.077885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308135 (E_RNA) where: Base-Base interactions energy: -380.126 where: short stacking energy: -144.272 Base-Backbone interact. energy: 3.007 local terms energy: -131.189362 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -516.767029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166044 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.661 local terms energy: -135.937694 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -37.683 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -439.320530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.320530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.013303 (E_RNA) where: Base-Base interactions energy: -321.367 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.018 local terms energy: -128.627835 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.253993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360649 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.122 local terms energy: -167.493129 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.371242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516261 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.637837 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -590.813536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126727 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.128 local terms energy: -153.503311 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.560015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861723 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.002 local terms energy: -158.935510 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -564.427407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037766 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.850 local terms energy: -150.087299 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.172 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -570.249401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521425 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.006 local terms energy: -141.270621 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -522.142017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.912392 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -139.779 Base-Backbone interact. energy: 3.210 local terms energy: -146.388442 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -42.682 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -503.745800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.745800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596696 (E_RNA) where: Base-Base interactions energy: -375.343 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.559 local terms energy: -129.694353 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -501.347926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.347926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715605 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.423 local terms energy: -130.238762 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -441.756118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.756118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334598 (E_RNA) where: Base-Base interactions energy: -327.414 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.046 local terms energy: -117.874946 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 3.578 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -616.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670491 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.001 local terms energy: -168.610523 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.408406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104838 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.004 local terms energy: -162.054029 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.382 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -601.846717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136285 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.001 local terms energy: -164.715046 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -588.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784930 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.011 local terms energy: -156.683830 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -584.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648634 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.538404 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -563.159116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478744 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.154 local terms energy: -152.914052 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -534.110891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.110891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288406 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -145.684 Base-Backbone interact. energy: 1.024 local terms energy: -136.665545 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -522.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.721215 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -146.459 Base-Backbone interact. energy: 0.382 local terms energy: -138.917814 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. 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: -471.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469372 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.006 local terms energy: -124.112052 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -484.680510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935020 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.293 local terms energy: -134.555450 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 7.255 (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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.754026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946566 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.002 local terms energy: -159.312333 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.686381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965316 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.219898 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -590.556987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005872 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.241 local terms energy: -161.776367 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.051 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -599.735627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055962 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.345991 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.691850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857183 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.001 local terms energy: -149.068313 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -561.698604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936431 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.526 local terms energy: -146.547991 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.773920 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.386 local terms energy: -126.563183 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.135 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -514.182675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.786496 (E_RNA) where: Base-Base interactions energy: -377.352 where: short stacking energy: -134.794 Base-Backbone interact. energy: 3.392 local terms energy: -140.827073 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -442.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.970676 (E_RNA) where: Base-Base interactions energy: -325.762 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.215 local terms energy: -118.993243 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -34.088 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -503.144078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646510 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -133.175 Base-Backbone interact. energy: 0.058 local terms energy: -139.888364 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.957 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.938300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.223152 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.000 local terms energy: -172.213175 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.189 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.711068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991750 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.009 local terms energy: -162.079441 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -586.558733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.672718 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.003 local terms energy: -148.006943 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -593.310311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542629 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.678321 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -566.130242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348243 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.333 local terms energy: -148.884841 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -566.324284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.324284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651371 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.005 local terms energy: -148.737916 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -540.017934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136068 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.067 local terms energy: -132.689504 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -535.585531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884110 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -153.232 Base-Backbone interact. energy: 2.567 local terms energy: -136.229696 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -510.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.036532 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.511 local terms energy: -121.054481 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.769 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -441.887403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.301295 (E_RNA) where: Base-Base interactions energy: -328.126 where: short stacking energy: -128.727 Base-Backbone interact. energy: 1.067 local terms energy: -117.242707 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -33.389 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: 121 Temperature: 0.900000 Total energy: -614.723372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.723372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991879 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.002 local terms energy: -174.151236 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.765256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.852850 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.849218 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -588.193231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672727 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.047 local terms energy: -155.701780 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430587 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.002 local terms energy: -150.271252 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -564.169676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475625 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.022 local terms energy: -144.148825 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -573.249995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445470 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.005 local terms energy: -140.612777 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -525.969044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.969044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304753 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.727 local terms energy: -143.970922 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -38.279 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -539.991126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497882 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.073 local terms energy: -143.487803 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -499.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.128274 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -140.270 Base-Backbone interact. energy: -1.986 local terms energy: -127.063563 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -455.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.924680 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -119.447 Base-Backbone interact. energy: 1.349 local terms energy: -125.491285 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.450397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.450397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785559 (E_RNA) where: Base-Base interactions energy: -452.880 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.002 local terms energy: -157.904031 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -597.281084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620308 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.001 local terms energy: -148.184362 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -585.621642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810833 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.082 local terms energy: -144.464439 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -573.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892937 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.376 local terms energy: -145.374489 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -586.830707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301864 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.218 local terms energy: -153.107304 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.022 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -562.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007321 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.058 local terms energy: -142.582354 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -547.757250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402506 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.024 local terms energy: -134.548955 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -42.984 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.968179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834372 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -140.286 Base-Backbone interact. energy: 0.929 local terms energy: -143.450853 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. 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: -481.852236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618806 (E_RNA) where: Base-Base interactions energy: -359.536 where: short stacking energy: -136.069 Base-Backbone interact. energy: 1.420 local terms energy: -126.533196 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -487.697620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388536 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -129.412 Base-Backbone interact. energy: -1.403 local terms energy: -129.401015 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.329898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392181 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.240 local terms energy: -160.970933 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -597.181285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486008 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.998617 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -602.138706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.138706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253791 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.000 local terms energy: -159.366514 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -585.239648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.239648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492280 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -154.165451 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -578.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455556 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.042 local terms energy: -145.094427 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -543.905984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563308 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.062 local terms energy: -139.219494 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -40.646 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -553.519803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784190 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.140 local terms energy: -141.867682 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -482.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.833071 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.055 local terms energy: -120.246755 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -517.168109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.168109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075384 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -149.791 Base-Backbone interact. energy: 1.246 local terms energy: -128.491281 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -41.350 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -484.167222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535137 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.551 local terms energy: -111.144185 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -6.989 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -614.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310127 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.000 local terms energy: -172.933565 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -607.590041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594048 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.001 local terms energy: -158.027201 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.517894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627284 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.000 local terms energy: -157.785739 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -596.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352283 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.006 local terms energy: -162.693738 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -587.485995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773884 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.498 local terms energy: -160.373852 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.217916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722429 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.058 local terms energy: -139.460129 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -564.897327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374253 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.055 local terms energy: -140.003641 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -494.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821497 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -144.407 Base-Backbone interact. energy: 1.000 local terms energy: -133.400286 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -529.863699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.863699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459630 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -146.249 Base-Backbone interact. energy: 1.223 local terms energy: -137.562169 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -470.906329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.539205 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.584 local terms energy: -120.486354 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -613.285955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608551 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.123 local terms energy: -172.063473 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.468 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.983875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200671 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.008 local terms energy: -166.352923 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.272 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: 125 Temperature: 1.000000 Total energy: -574.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027355 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.002 local terms energy: -143.368405 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.310403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416556 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.004 local terms energy: -155.708956 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -586.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218085 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -161.592 Base-Backbone interact. energy: 0.376 local terms energy: -162.513703 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -575.957240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260366 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.577 local terms energy: -146.527799 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -528.253909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.512436 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -142.335 Base-Backbone interact. energy: 2.569 local terms energy: -138.563913 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -39.109 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -504.987469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947215 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -138.709 Base-Backbone interact. energy: 2.522 local terms energy: -128.210410 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -479.946348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892393 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -132.443 Base-Backbone interact. energy: 1.133 local terms energy: -134.392557 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -474.106529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.106529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102573 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -136.189 Base-Backbone interact. energy: 3.856 local terms energy: -119.083390 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.996 (S_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: 126 Temperature: 0.900000 Total energy: -607.854748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953746 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.007 local terms energy: -164.881081 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -49.930 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.195402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350382 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.011 local terms energy: -164.325081 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -607.440144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540405 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.000 local terms energy: -165.067195 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -591.899806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037477 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.001 local terms energy: -149.826829 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.475 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -581.095008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215537 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.008 local terms energy: -150.630120 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -583.069671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444065 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.797957 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -544.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.378204 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.045 local terms energy: -145.489860 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -503.083239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.232374 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.617 local terms energy: -145.530624 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -490.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121251 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.703 local terms energy: -130.497271 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -464.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435708 (E_RNA) where: Base-Base interactions energy: -345.357 where: short stacking energy: -136.417 Base-Backbone interact. energy: 1.847 local terms energy: -124.149956 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -603.961207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.961207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110514 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.021 local terms energy: -166.601831 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.395835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599245 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.002 local terms energy: -173.726620 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.367 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: 127 Temperature: 1.000000 Total energy: -602.250443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448755 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.002 local terms energy: -158.812058 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -587.925335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307400 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -161.760 Base-Backbone interact. energy: 0.430 local terms energy: -157.334835 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -47.449 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667088 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.009 local terms energy: -157.515708 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -572.173608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473132 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.011 local terms energy: -152.131589 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -542.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037729 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -144.384 Base-Backbone interact. energy: 2.438 local terms energy: -142.982813 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -519.313621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023330 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -147.896 Base-Backbone interact. energy: 2.556 local terms energy: -130.615512 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -523.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239931 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.520 local terms energy: -124.816935 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -40.837 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -439.073315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.073315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.579703 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -117.606 Base-Backbone interact. energy: 0.438 local terms energy: -120.111013 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -35.114 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.228071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.228071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540357 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.001 local terms energy: -169.196848 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.456458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.456458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782273 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.042 local terms energy: -170.810988 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.023 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -599.575214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159436 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.000 local terms energy: -166.165888 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.944373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994173 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.046 local terms energy: -154.869917 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -50.207 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -577.567950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846226 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.125 local terms energy: -148.238658 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.236 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -572.955537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153787 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -148.820032 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -560.036528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.177466 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.191 local terms energy: -138.578594 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -522.564899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472849 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -148.118 Base-Backbone interact. energy: 2.852 local terms energy: -126.196650 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -35.638 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -510.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493887 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.269 local terms energy: -119.222225 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -447.408998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.408998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.059463 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.215 local terms energy: -111.338372 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 4.650 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -617.837849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.837849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.958029 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.002 local terms energy: -162.357242 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.654 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -606.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642816 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.290 local terms energy: -164.367919 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -592.208359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523802 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -158.149965 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437002 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.281 local terms energy: -135.142099 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -585.885580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049033 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.007 local terms energy: -148.907443 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.905 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507048 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.002 local terms energy: -149.762472 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -569.007646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273664 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.220 local terms energy: -144.120780 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -516.633831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174011 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -145.628 Base-Backbone interact. energy: 2.596 local terms energy: -134.195538 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -502.376269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252998 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -144.070 Base-Backbone interact. energy: 1.267 local terms energy: -123.672736 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -457.407773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.407773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434665 (E_RNA) where: Base-Base interactions energy: -340.398 where: short stacking energy: -115.490 Base-Backbone interact. energy: -0.741 local terms energy: -120.961489 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.623822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840589 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.001 local terms energy: -169.275208 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -606.152645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490210 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.123 local terms energy: -159.907673 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -595.414691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522370 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -171.397 Base-Backbone interact. energy: -1.019 local terms energy: -158.440396 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.172 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.171084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488684 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -151.005407 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -46.296 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.379338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505086 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -156.732048 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -579.786082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268289 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -149.180505 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -569.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626855 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.000 local terms energy: -145.926952 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -520.547313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.772432 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -142.428 Base-Backbone interact. energy: 2.467 local terms energy: -131.295585 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -496.835421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090821 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.216 local terms energy: -125.158300 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -37.693 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -453.505450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275091 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.104 local terms energy: -126.255381 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736121 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.041 local terms energy: -169.736942 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.036973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373243 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.003 local terms energy: -162.741132 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.976 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -593.359010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524088 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.041 local terms energy: -157.438981 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.181920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675199 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.011 local terms energy: -159.059149 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.769565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457136 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -141.475370 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -574.344984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500878 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -147.941566 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.255 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -578.798958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144146 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.004 local terms energy: -147.813346 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.863 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -510.410764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.410764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.517793 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -134.592 Base-Backbone interact. energy: 1.202 local terms energy: -134.383798 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -36.485 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -492.279887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803663 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.950 local terms energy: -121.955132 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -443.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.267969 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -120.311 Base-Backbone interact. energy: -0.189 local terms energy: -117.002475 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -30.759 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -607.818509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.818509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869942 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.122 local terms energy: -164.404331 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.580412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662653 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.001 local terms energy: -165.333780 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -584.844562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096439 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.026 local terms energy: -154.002458 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982672 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.016 local terms energy: -154.394100 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.400 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -582.563265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941334 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.007 local terms energy: -162.497791 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -583.866284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167554 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.002 local terms energy: -163.703518 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -579.383429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450389 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -160.630 Base-Backbone interact. energy: 0.705 local terms energy: -157.357662 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.112 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -493.875346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.875346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382295 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -132.555 Base-Backbone interact. energy: 1.500 local terms energy: -134.567078 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.577947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.577947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.668226 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -141.914 Base-Backbone interact. energy: 2.361 local terms energy: -125.418845 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -460.194638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.194638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.046492 (E_RNA) where: Base-Base interactions energy: -343.592 where: short stacking energy: -127.234 Base-Backbone interact. energy: 0.944 local terms energy: -119.398851 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -32.510 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -610.181282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.181282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.393865 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.000 local terms energy: -171.553854 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.140456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222851 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.241 local terms energy: -160.666708 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -583.640014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732917 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.002 local terms energy: -155.209941 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -583.059766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429416 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.002 local terms energy: -150.161883 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -578.052443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329374 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.002 local terms energy: -142.840836 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.157957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326569 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -149.258533 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.093 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: 133 Temperature: 1.200000 Total energy: -564.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193739 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.010 local terms energy: -155.392580 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -512.180515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.529611 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.675 local terms energy: -135.755115 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -499.227696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847758 (E_RNA) where: Base-Base interactions energy: -379.694 where: short stacking energy: -137.929 Base-Backbone interact. energy: 3.631 local terms energy: -123.784862 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -477.098156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.058195 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -126.338 Base-Backbone interact. energy: 0.332 local terms energy: -129.303458 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.828245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849802 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.036784 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -52.384 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.901360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375894 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.246518 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -590.540480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639460 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.000 local terms energy: -159.836122 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.281 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.574503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888600 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.283 local terms energy: -160.592541 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.395159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545251 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.588 local terms energy: -149.104824 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -580.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981980 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -163.444 Base-Backbone interact. energy: 0.091 local terms energy: -153.023985 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -51.936 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -574.663070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736444 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.002 local terms energy: -154.453509 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -509.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747524 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -135.794 Base-Backbone interact. energy: 0.219 local terms energy: -139.564153 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -471.581991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.581991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.444985 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -128.201 Base-Backbone interact. energy: -1.274 local terms energy: -119.185179 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 4.863 (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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -486.104778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134624 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -132.240 Base-Backbone interact. energy: 3.682 local terms energy: -132.138329 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 3.030 (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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.935514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407946 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.001 local terms energy: -166.376800 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -593.280843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506889 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.001 local terms energy: -153.653450 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.137 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843577 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.014405 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -588.591941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864056 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.008 local terms energy: -151.210453 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -583.061537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.148657 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.088 local terms energy: -159.154928 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -577.184553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815550 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.043 local terms energy: -143.210418 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -568.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.410219 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.026 local terms energy: -144.533131 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -503.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058069 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -134.648 Base-Backbone interact. energy: 3.780 local terms energy: -135.459164 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -497.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.451861 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.055 local terms energy: -131.482436 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -472.250892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625192 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -130.825 Base-Backbone interact. energy: 0.248 local terms energy: -119.140904 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.302896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468636 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.003 local terms energy: -158.984950 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -48.827 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.554232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753623 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -170.966 Base-Backbone interact. energy: 0.381 local terms energy: -159.166901 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.249253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413739 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.165 local terms energy: -158.048026 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -594.500841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740381 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.002 local terms energy: -152.868983 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -581.996656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157008 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.239 local terms energy: -150.417422 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -563.906034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.906034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693188 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.051 local terms energy: -159.553316 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -579.468960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657784 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.127 local terms energy: -152.416335 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -503.698781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129628 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.780 local terms energy: -130.239237 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -482.994687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.664641 (E_RNA) where: Base-Base interactions energy: -351.721 where: short stacking energy: -120.034 Base-Backbone interact. energy: 2.868 local terms energy: -136.811678 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -493.911249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.068803 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -126.224 Base-Backbone interact. energy: -1.064 local terms energy: -130.339931 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.328977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527129 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.001 local terms energy: -160.751543 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.681 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -613.695326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.695326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753750 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.566496 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.038 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -592.978509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113521 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.055 local terms energy: -154.195707 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -590.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645379 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -161.590342 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -589.517924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785543 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.320 local terms energy: -159.306121 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -582.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303079 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.158 local terms energy: -155.830738 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -566.421291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836139 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.044 local terms energy: -158.264809 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -504.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720489 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -140.201 Base-Backbone interact. energy: 0.350 local terms energy: -126.778806 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.921 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -512.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.178722 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -139.546 Base-Backbone interact. energy: 1.513 local terms energy: -128.034208 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -482.018968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.018968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345283 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -125.697 Base-Backbone interact. energy: 2.113 local terms energy: -129.057067 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.502947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654228 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.156 local terms energy: -167.135818 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.253028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308517 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.000 local terms energy: -160.777612 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163667 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.002 local terms energy: -167.288748 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890724 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.239465 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -597.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132642 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.009 local terms energy: -168.277965 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -585.648110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829489 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -165.573 Base-Backbone interact. energy: 0.381 local terms energy: -164.745204 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.646 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -565.718512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.916170 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.007 local terms energy: -155.127396 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -519.219666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508455 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -147.256 Base-Backbone interact. energy: 0.109 local terms energy: -144.711604 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -487.873936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413497 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -131.055 Base-Backbone interact. energy: 0.959 local terms energy: -131.101058 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 2.540 (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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -488.510493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.743814 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -133.058 Base-Backbone interact. energy: -1.147 local terms energy: -133.875291 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.216150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.541769 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.000 local terms energy: -164.624179 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.835 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -601.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928981 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.002 local terms energy: -163.282460 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -602.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140469 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.001 local terms energy: -167.244704 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511646 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.003 local terms energy: -149.336727 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.993 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -587.155866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528969 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.853054 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.563 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -576.773143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052496 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.161 local terms energy: -153.215411 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -583.369494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036794 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.003858 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.846 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -503.506771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.506771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901609 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.134 local terms energy: -136.303650 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -510.896418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803167 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.397 local terms energy: -127.715761 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -481.660774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.660774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.216021 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -127.225 Base-Backbone interact. energy: 1.806 local terms energy: -127.868113 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.138 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.626600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823791 (E_RNA) where: Base-Base interactions energy: -445.532 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.002 local terms energy: -164.289201 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.206024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533621 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.007457 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -595.447686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639553 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.003 local terms energy: -161.245884 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.422912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674926 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.045 local terms energy: -149.902914 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -575.581916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819373 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.072 local terms energy: -150.059408 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.010 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -582.376697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764877 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.005 local terms energy: -148.975504 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -580.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798205 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.157 local terms energy: -155.695134 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -51.647 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.268086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.803917 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -137.504 Base-Backbone interact. energy: 1.021 local terms energy: -119.345590 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -491.578041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237640 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.334 local terms energy: -122.309420 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -479.618491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.618491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580760 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.445 local terms energy: -119.313724 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817557 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.003 local terms energy: -165.033408 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -597.844422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036786 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.041 local terms energy: -157.931009 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -593.530694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699343 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.242 local terms energy: -162.276908 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -587.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044419 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.000 local terms energy: -153.964187 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007416 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -166.990 Base-Backbone interact. energy: 0.798 local terms energy: -149.273965 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -566.478437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844410 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.000 local terms energy: -143.217644 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -571.214233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433587 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.002 local terms energy: -151.753487 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.169937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.776057 (E_RNA) where: Base-Base interactions energy: -353.769 where: short stacking energy: -136.699 Base-Backbone interact. energy: 0.499 local terms energy: -142.505391 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.479389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116531 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -143.601 Base-Backbone interact. energy: 0.564 local terms energy: -108.797531 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -502.201329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.201329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.179342 (E_RNA) where: Base-Base interactions energy: -374.084 where: short stacking energy: -143.238 Base-Backbone interact. energy: 1.904 local terms energy: -130.998937 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.950526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204209 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.173 local terms energy: -167.348909 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -609.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.097421 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.005 local terms energy: -160.800572 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.846 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: 142 Temperature: 1.000000 Total energy: -595.636312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673166 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.000 local terms energy: -151.319130 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.064 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.818235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041985 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -152.151809 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -564.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684843 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.239 local terms energy: -152.798363 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -564.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014407 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -163.843 Base-Backbone interact. energy: 1.075 local terms energy: -140.390163 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -565.202640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556229 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -146.140501 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -518.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088527 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -144.381 Base-Backbone interact. energy: 0.740 local terms energy: -129.063392 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -508.280125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584939 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -136.704 Base-Backbone interact. energy: -1.124 local terms energy: -136.890386 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.305 (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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -486.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.155019 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -137.671 Base-Backbone interact. energy: 2.927 local terms energy: -122.256035 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.752286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285467 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.002 local terms energy: -171.318723 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.767071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805633 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.122 local terms energy: -158.683360 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.671157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963815 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -164.688266 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.581 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -593.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244486 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.003 local terms energy: -154.194887 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -575.043987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331319 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.290 local terms energy: -153.874113 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -581.044766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509323 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.002 local terms energy: -158.866245 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -565.939959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065850 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.002 local terms energy: -150.886406 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -501.324378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194197 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -143.206 Base-Backbone interact. energy: 0.045 local terms energy: -127.853652 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -42.248 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -494.045149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.099651 (E_RNA) where: Base-Base interactions energy: -360.075 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.516 local terms energy: -134.508782 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -473.491812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.491812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762448 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -135.583 Base-Backbone interact. energy: 1.872 local terms energy: -113.527585 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.382 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.110424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544121 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.240 local terms energy: -166.461331 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -608.972683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.972683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231513 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -178.166 Base-Backbone interact. energy: -0.002 local terms energy: -160.923637 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -593.251065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492660 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -157.402405 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -589.640713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953811 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.174 local terms energy: -151.213447 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.435677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837238 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.003 local terms energy: -148.557364 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -582.267311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548818 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.004 local terms energy: -135.490615 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -563.790840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170609 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.142 local terms energy: -155.519698 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -510.260202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251294 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -139.095 Base-Backbone interact. energy: 3.002 local terms energy: -127.159864 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -40.505 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: 144 Temperature: 1.300000 Total energy: -498.562788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.562788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.060314 (E_RNA) where: Base-Base interactions energy: -360.526 where: short stacking energy: -127.602 Base-Backbone interact. energy: 0.328 local terms energy: -139.906515 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -476.495305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986206 (E_RNA) where: Base-Base interactions energy: -357.104 where: short stacking energy: -132.683 Base-Backbone interact. energy: 0.614 local terms energy: -122.495574 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -616.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.839908 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.241 local terms energy: -162.532771 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.378515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479316 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.001 local terms energy: -156.078637 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -602.358202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599575 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.759506 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -584.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520195 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.042 local terms energy: -150.839446 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -582.139911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684864 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.009 local terms energy: -150.958775 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.525 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -573.048950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350083 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.002 local terms energy: -148.186269 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.413 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -581.185334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433938 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -152.015149 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.480 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -525.691026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.691026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515996 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -146.425 Base-Backbone interact. energy: -1.035 local terms energy: -143.011155 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.323007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546372 (E_RNA) where: Base-Base interactions energy: -365.695 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.589 local terms energy: -126.544735 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -482.005885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.005885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.160144 (E_RNA) where: Base-Base interactions energy: -373.064 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.688 local terms energy: -108.408748 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -613.767537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.767537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956723 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.002 local terms energy: -171.208626 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -595.797878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962794 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.010 local terms energy: -157.709892 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.658 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -606.270194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516399 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.000 local terms energy: -169.526785 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -589.127089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335835 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.292 local terms energy: -153.005215 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -579.072562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212127 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.007 local terms energy: -158.606141 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -577.379937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769285 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.012 local terms energy: -149.652150 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -565.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349558 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.009 local terms energy: -144.689683 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -518.380418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745843 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -138.632 Base-Backbone interact. energy: 1.756 local terms energy: -135.651109 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.233 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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.213699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.721765 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.440 local terms energy: -129.503035 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -468.222860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.300309 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -128.099 Base-Backbone interact. energy: 2.049 local terms energy: -137.465469 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.361183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.471260 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.291 local terms energy: -159.506334 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.495 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -604.843801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007782 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.001 local terms energy: -162.365217 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.508364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844538 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.123 local terms energy: -159.891438 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.933821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158562 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.814041 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -573.747642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061862 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.015 local terms energy: -152.803486 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -584.465487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878970 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -168.357 Base-Backbone interact. energy: 0.817 local terms energy: -149.468222 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -564.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700904 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.006 local terms energy: -149.403356 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.908 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -500.773004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.166796 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.143 local terms energy: -123.388714 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.969 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -494.832644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.832644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.721407 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -133.798 Base-Backbone interact. energy: 1.533 local terms energy: -131.765153 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -475.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545332 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.498 local terms energy: -113.793831 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.534204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826527 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.003 local terms energy: -167.525602 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -48.432 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.763789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938893 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.003 local terms energy: -167.819123 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.194917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240202 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.007 local terms energy: -157.063302 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.334898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578432 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.239 local terms energy: -159.503433 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.525762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783967 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.284 local terms energy: -155.216471 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -574.703445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296840 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.283 local terms energy: -148.305046 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -524.085148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200369 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.486 local terms energy: -142.467954 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -555.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673063 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.127 local terms energy: -150.632275 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -482.868943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.787560 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.049 local terms energy: -128.241391 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. 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: -482.288517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.912759 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -139.681 Base-Backbone interact. energy: 0.087 local terms energy: -127.363051 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.282703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.282703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415232 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.000 local terms energy: -162.188634 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -47.564 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: 149 Temperature: 0.950000 Total energy: -607.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348853 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.000 local terms energy: -168.278499 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993198 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.001 local terms energy: -160.877568 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -597.254820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446404 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.002 local terms energy: -161.444315 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.648040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740883 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.122 local terms energy: -155.280987 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -52.394 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -571.739845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356353 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.007 local terms energy: -152.211582 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -528.730749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336470 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.064 local terms energy: -135.459591 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -566.806140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889088 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.425 local terms energy: -143.601468 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -484.621793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.621793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639819 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.975 local terms energy: -131.428560 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -482.867500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710342 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -131.889 Base-Backbone interact. energy: 2.058 local terms energy: -135.129550 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.625253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.904627 (E_RNA) where: Base-Base interactions energy: -442.317 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.000 local terms energy: -169.587768 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -602.753773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952485 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.000 local terms energy: -161.734083 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -588.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266156 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.009 local terms energy: -163.093823 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.978593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375878 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.407145 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.154 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -584.195491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668511 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.000 local terms energy: -159.465566 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -590.682434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.922429 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.047 local terms energy: -152.399170 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -525.030091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.030091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299980 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -147.257 Base-Backbone interact. energy: 0.528 local terms energy: -130.683597 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -547.471610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.471610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037943 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.027 local terms energy: -149.135571 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -486.011576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381556 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -133.062 Base-Backbone interact. energy: 4.191 local terms energy: -133.020823 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -489.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709342 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -137.089 Base-Backbone interact. energy: 4.617 local terms energy: -130.536963 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -615.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.674187 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.000 local terms energy: -167.911733 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.307522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458238 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.004 local terms energy: -156.118930 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.214 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: 151 Temperature: 1.000000 Total energy: -597.116588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374963 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -165.049233 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -601.973838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116452 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -163.697683 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -582.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504364 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -169.974 Base-Backbone interact. energy: 0.345 local terms energy: -156.239489 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.620 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -580.855382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.855382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339383 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.010 local terms energy: -155.233620 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -535.729842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.098651 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.302 local terms energy: -137.542884 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -559.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401113 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.013 local terms energy: -147.220333 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.289 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: 151 Temperature: 1.300000 Total energy: -491.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141060 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -136.048 Base-Backbone interact. energy: 1.263 local terms energy: -126.166035 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -472.502917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.502917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353490 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.358 local terms energy: -119.599738 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -610.802121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918275 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.945225 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.305 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: 152 Temperature: 0.950000 Total energy: -608.070339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409676 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.000 local terms energy: -165.032982 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.458682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499699 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.498112 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.246501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319170 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.005 local terms energy: -158.860168 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160268 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.077 local terms energy: -149.283039 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -51.301 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -581.042789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180012 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.002 local terms energy: -155.116666 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -563.387524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805489 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.024 local terms energy: -140.691586 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.844 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -523.271190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242629 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -147.100 Base-Backbone interact. energy: 1.376 local terms energy: -140.539069 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -503.792861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237361 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -140.560 Base-Backbone interact. energy: 0.051 local terms energy: -119.528025 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.903 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -474.118562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.118562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.458648 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -139.508 Base-Backbone interact. energy: 4.931 local terms energy: -109.878764 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -609.096942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183310 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.000 local terms energy: -162.068731 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.190106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477639 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.179201 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.717 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311964 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -168.147799 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -589.309992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584008 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.042 local terms energy: -154.605708 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -581.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857047 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -164.862 Base-Backbone interact. energy: 0.186 local terms energy: -151.314588 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -567.258792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732592 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.050 local terms energy: -147.633917 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -568.238957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454133 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -158.984 Base-Backbone interact. energy: 0.214 local terms energy: -142.932070 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -510.876983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570596 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -142.076 Base-Backbone interact. energy: 0.611 local terms energy: -134.600879 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -490.743671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212150 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.621 local terms energy: -134.017627 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -486.030578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.822346 (E_RNA) where: Base-Base interactions energy: -361.380 where: short stacking energy: -140.762 Base-Backbone interact. energy: 4.111 local terms energy: -131.553993 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -616.111639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.111639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.246842 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.001 local terms energy: -175.419765 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.199442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305704 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -172.802 Base-Backbone interact. energy: 0.450 local terms energy: -155.003928 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -593.065177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625006 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.041 local terms energy: -156.871385 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.135 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -599.963636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054739 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.003 local terms energy: -166.045600 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -584.626610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006422 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -163.379 Base-Backbone interact. energy: 0.005 local terms energy: -160.528337 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -567.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569411 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -161.539 Base-Backbone interact. energy: 0.895 local terms energy: -147.991705 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -518.823108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.823108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970352 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.703 local terms energy: -132.770627 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -568.945313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072587 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.001 local terms energy: -151.819619 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -488.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826972 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.144 local terms energy: -129.308422 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -478.213339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403676 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.840 local terms energy: -125.800532 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.655291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958604 (E_RNA) where: Base-Base interactions energy: -441.769 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.158 local terms energy: -160.061845 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323593 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.588 local terms energy: -160.353138 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -602.849932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323708 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.042 local terms energy: -165.855494 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -595.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356083 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.290 local terms energy: -154.813709 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -589.767165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911134 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.012 local terms energy: -152.907516 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -529.515532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426875 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.509 local terms energy: -145.652567 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -556.709952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153995 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.003 local terms energy: -146.349646 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -565.501445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.596807 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.002 local terms energy: -145.118257 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -507.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822809 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.120 local terms energy: -131.517377 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -487.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379480 (E_RNA) where: Base-Base interactions energy: -357.890 where: short stacking energy: -131.526 Base-Backbone interact. energy: 4.370 local terms energy: -138.859497 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.415077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.415077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557349 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -167.784697 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -608.898435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038991 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.041 local terms energy: -163.746045 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840241 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.594 local terms energy: -160.943592 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.406 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: 156 Temperature: 1.050000 Total energy: -590.356781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767307 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.002 local terms energy: -164.734022 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -517.768885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.768885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188552 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.772 local terms energy: -139.364279 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.452195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640003 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.002 local terms energy: -148.147919 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -575.550392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858909 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.007 local terms energy: -149.121737 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -546.516664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903931 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.008 local terms energy: -146.989450 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -501.247235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.489959 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -131.443 Base-Backbone interact. energy: 1.317 local terms energy: -129.364360 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.667 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -485.782631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.782631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386369 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -135.174 Base-Backbone interact. energy: 5.389 local terms energy: -129.438970 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -608.065886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587694 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.127 local terms energy: -175.327081 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -603.438188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.845497 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.003 local terms energy: -174.742884 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.440 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -586.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326768 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.312 local terms energy: -160.441984 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.450277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711965 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.038 local terms energy: -165.787452 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.786 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: 157 Temperature: 1.100000 Total energy: -525.499413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.350307 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.409 local terms energy: -132.421006 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -581.896964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361941 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.005 local terms energy: -150.180025 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -567.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890013 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.946119 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.817 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -504.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816626 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.626 local terms energy: -141.320772 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.599 (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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -551.969144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268794 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.010 local terms energy: -145.955798 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -494.409574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.409574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023360 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.493 local terms energy: -125.587609 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.671074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805004 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.001 local terms energy: -169.748120 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.652246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867415 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.042 local terms energy: -164.276475 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -608.557509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.557509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716920 (E_RNA) where: Base-Base interactions energy: -447.688 where: short stacking energy: -173.223 Base-Backbone interact. energy: 0.432 local terms energy: -161.461509 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.588039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669102 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.280 local terms energy: -155.033018 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.854 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -571.181538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368632 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.008 local terms energy: -137.766678 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -518.860142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.997692 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -143.195 Base-Backbone interact. energy: -1.160 local terms energy: -138.256233 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -529.506670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710305 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.300 local terms energy: -136.805873 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -565.018466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.018466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290321 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.028 local terms energy: -152.623393 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.266 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -486.538707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.655617 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.303 local terms energy: -115.072882 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.273 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -544.606787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.742756 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.205 local terms energy: -146.552618 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -607.086352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.463373 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.000 local terms energy: -163.857876 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.445 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.815180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977483 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -164.836971 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -598.811477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988616 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -163.912666 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -592.972444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592172 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.593 local terms energy: -162.602512 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.267 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589939 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.001 local terms energy: -160.838605 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -529.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029952 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -144.773 Base-Backbone interact. energy: -1.088 local terms energy: -141.681360 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.339263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.339263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.075641 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.089 local terms energy: -138.638999 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -562.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307645 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.002 local terms energy: -151.658325 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.430 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389049 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.839 local terms energy: -130.171437 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -547.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733681 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.004 local terms energy: -135.758410 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.179790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747009 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.003 local terms energy: -164.968534 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -604.720995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896412 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.007 local terms energy: -164.326761 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -610.513922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020826 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.001 local terms energy: -173.466387 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.872508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099159 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.001 local terms energy: -153.319432 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -575.966601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141683 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.006 local terms energy: -150.525129 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -530.005705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478929 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.056 local terms energy: -137.609682 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -572.796193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244269 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.017 local terms energy: -147.022619 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.824 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -503.273559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.486529 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -142.541 Base-Backbone interact. energy: 5.951 local terms energy: -136.825100 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -550.675518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033476 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.001 local terms energy: -144.305893 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -492.985763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689029 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.009 local terms energy: -126.451983 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.467413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846228 (E_RNA) where: Base-Base interactions energy: -440.755 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.003 local terms energy: -167.160075 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.795910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143729 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.003 local terms energy: -165.739579 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.103108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499075 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.824359 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.060285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164023 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.869063 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -578.540098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914832 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -151.146509 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.014 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -580.169358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592214 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -165.780 Base-Backbone interact. energy: 1.376 local terms energy: -149.978029 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -524.787735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.470572 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -148.738 Base-Backbone interact. energy: 5.343 local terms energy: -134.697701 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.258 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -553.649272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293935 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.028 local terms energy: -154.117941 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -47.000 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -505.085167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.085167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108282 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.540 local terms energy: -136.747523 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -481.765759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998803 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.488 local terms energy: -130.539892 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -616.884584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.884584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.998643 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.000 local terms energy: -166.451484 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.304 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: 162 Temperature: 0.950000 Total energy: -602.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726848 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -158.796846 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -605.357336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415328 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.006 local terms energy: -163.611478 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -590.701151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950167 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.239 local terms energy: -163.642105 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -51.906 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864238 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -149.251807 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -581.766369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978767 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.125 local terms energy: -157.792714 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -574.981511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476623 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.002 local terms energy: -152.427774 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -521.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436713 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -146.248 Base-Backbone interact. energy: 3.151 local terms energy: -141.809973 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -495.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.914031 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -134.185 Base-Backbone interact. energy: 1.353 local terms energy: -138.203294 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -43.751 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -493.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156999 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -139.364 Base-Backbone interact. energy: 4.123 local terms energy: -135.137916 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -42.767 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.824608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894190 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.001 local terms energy: -165.985883 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -609.143306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467577 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.126 local terms energy: -169.860327 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.308640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633701 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.002 local terms energy: -166.521941 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -597.825771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027797 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.015 local terms energy: -169.072236 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -53.139 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -581.538488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743428 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.000 local terms energy: -157.819957 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.251 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -580.469341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844066 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.014 local terms energy: -151.901168 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -582.699178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370790 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.002 local terms energy: -160.213916 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -530.055980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.411976 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.276 local terms energy: -143.327538 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -510.213917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.213917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582948 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -136.940 Base-Backbone interact. energy: 0.407 local terms energy: -132.244701 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -506.317059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.317059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.614362 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -141.601 Base-Backbone interact. energy: 0.209 local terms energy: -138.224181 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -615.564833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.564833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659967 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.041 local terms energy: -169.667089 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.095 (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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.917328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055791 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.008 local terms energy: -161.750763 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.722 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -608.289347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502096 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.002 local terms energy: -170.844155 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -596.556586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717395 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.041 local terms energy: -155.514065 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -596.999837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128716 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.003 local terms energy: -160.114343 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -566.130370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574627 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -147.637964 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -526.994533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.733618 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.021 local terms energy: -139.307299 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -42.129 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -560.463660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995082 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.001 local terms energy: -147.397145 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -520.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.357786 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.641 local terms energy: -136.128836 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.433 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -464.453198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.453198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.030431 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -139.080 Base-Backbone interact. energy: 1.770 local terms energy: -111.580812 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -615.115634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.214333 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.002 local terms energy: -169.307408 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -52.570 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: 165 Temperature: 0.950000 Total energy: -605.633254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854239 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -161.001584 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -598.911748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109301 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.468497 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -597.223656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744520 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.123 local terms energy: -158.491199 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -52.817 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: 165 Temperature: 1.100000 Total energy: -572.355073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741855 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -150.891724 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.516 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -580.764419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196376 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.238 local terms energy: -154.465581 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -529.212644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653536 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.453 local terms energy: -123.519569 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -36.738 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -560.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626218 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.001 local terms energy: -149.118162 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.814 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.455647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.604344 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -135.912 Base-Backbone interact. energy: 0.992 local terms energy: -137.555649 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -469.859544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.707045 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -125.741 Base-Backbone interact. energy: 1.147 local terms energy: -132.533507 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.482288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642664 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.002 local terms energy: -163.010995 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.764 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: 166 Temperature: 0.950000 Total energy: -608.906452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977427 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.009 local terms energy: -170.564402 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.023 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -601.089440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100595 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.122 local terms energy: -158.696752 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.547762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637524 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.003 local terms energy: -156.729854 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.632 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -587.527200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630870 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.582947 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -578.092021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159797 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.467 local terms energy: -145.176912 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271902 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.159 local terms energy: -148.179882 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.455 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: 166 Temperature: 1.250000 Total energy: -516.757893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922956 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.649 local terms energy: -133.994614 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -477.349330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.349330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845820 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -137.023 Base-Backbone interact. energy: 0.326 local terms energy: -95.101295 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -480.664583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080432 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -133.497 Base-Backbone interact. energy: 4.892 local terms energy: -137.574240 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964713 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.000 local terms energy: -172.282904 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -603.613113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847989 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.008 local terms energy: -161.515394 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.999574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386635 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.005 local terms energy: -160.200348 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -586.850530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325395 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.007 local terms energy: -163.459491 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -583.162861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356443 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.245068 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -589.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596115 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.290 local terms energy: -157.431644 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -558.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018905 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.110 local terms energy: -141.228783 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -516.504394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.504394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158854 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -146.902 Base-Backbone interact. energy: 3.188 local terms energy: -128.063027 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -486.557084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.571593 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -136.454 Base-Backbone interact. energy: 6.694 local terms energy: -125.503448 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -485.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840977 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -136.916 Base-Backbone interact. energy: 2.059 local terms energy: -127.845176 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.941178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134065 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.055959 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896380 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.291 local terms energy: -165.098097 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.005484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544815 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.000 local terms energy: -161.265636 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -588.067005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209875 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.004 local terms energy: -150.693064 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -52.001 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -585.654295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946933 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.174 local terms energy: -156.748155 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -581.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234830 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.035 local terms energy: -156.710322 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.091189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639946 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.005 local terms energy: -144.033651 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -48.615 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -509.105347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.105347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539450 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.586 local terms energy: -125.465895 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -502.704912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.135704 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -139.317 Base-Backbone interact. energy: 1.698 local terms energy: -130.438757 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -483.790893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.790893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.542320 (E_RNA) where: Base-Base interactions energy: -363.864 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.688 local terms energy: -121.989916 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.751 (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: 169 Temperature: 0.900000 Total energy: -598.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225034 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -168.042 Base-Backbone interact. energy: 0.541 local terms energy: -161.514541 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.706 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.091155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322804 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.042 local terms energy: -165.845989 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -592.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017171 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.186045 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -592.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728058 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -170.018 Base-Backbone interact. energy: 0.128 local terms energy: -152.407379 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.707 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -576.846639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572310 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.004 local terms energy: -153.972054 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.106 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882334 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.015 local terms energy: -154.577525 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -567.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043704 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.001 local terms energy: -150.209968 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -516.259876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516023 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.038 local terms energy: -133.482668 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -504.985059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636298 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.010 local terms energy: -122.161604 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -506.688919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.336162 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -141.219 Base-Backbone interact. energy: 0.187 local terms energy: -127.100768 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.994932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137478 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.019 local terms energy: -169.387371 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -603.502398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849812 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.002 local terms energy: -166.874952 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -591.431518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716434 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.003 local terms energy: -162.388928 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -579.392139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017099 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.141 local terms energy: -153.279552 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.407 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -584.217454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405149 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.017 local terms energy: -155.917516 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -577.945774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266000 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.001 local terms energy: -155.295295 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -561.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606921 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.245 local terms energy: -147.095513 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.151 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -584.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403095 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.001 local terms energy: -157.154784 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -499.274280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.533350 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.070 local terms energy: -122.113466 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -485.034636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327318 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -135.145 Base-Backbone interact. energy: 1.028 local terms energy: -125.660351 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.293 (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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.897077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068790 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.003 local terms energy: -163.082973 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004727 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.126 local terms energy: -160.434787 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -603.983338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091268 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.012 local terms energy: -162.163016 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.178 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -577.062912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715737 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.059 local terms energy: -158.117362 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -576.245409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332826 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.001 local terms energy: -154.973540 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.994 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -586.250467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100655 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -163.953 Base-Backbone interact. energy: 0.016 local terms energy: -164.976264 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -570.234494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.234494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006882 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.043 local terms energy: -147.519240 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.837 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -567.830769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.830769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062270 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -141.046508 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.769821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648944 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -140.771 Base-Backbone interact. energy: 2.680 local terms energy: -128.516054 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -480.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.379497 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.386 local terms energy: -129.002323 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -32.923 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -611.154382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524624 (E_RNA) where: Base-Base interactions energy: -449.783 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.003 local terms energy: -161.739196 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.341 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -602.137157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350348 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.244 local terms energy: -163.295515 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -607.140687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228473 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.283844 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -52.551 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -587.060679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449058 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -164.591 Base-Backbone interact. energy: 0.072 local terms energy: -160.971729 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -585.143743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286799 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -153.255529 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -577.379438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727566 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.005 local terms energy: -154.744531 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -574.199153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.199153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745894 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.003 local terms energy: -157.900484 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -557.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229793 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.001 local terms energy: -149.311813 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -505.990378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.990378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385355 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.704 local terms energy: -132.522988 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -493.098471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.098471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468261 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.121 local terms energy: -126.926248 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -40.353 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.271575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440893 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.512159 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.500 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: 173 Temperature: 0.950000 Total energy: -598.872190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024522 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.003 local terms energy: -165.319451 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.495266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.495266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766514 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.289879 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.951 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.133580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661934 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.090 local terms energy: -155.285971 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.309529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556707 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.427174 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -571.148486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447679 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.301039 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -566.328331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747841 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.158 local terms energy: -146.454873 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -565.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151553 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.003 local terms energy: -144.387279 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -491.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096210 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -139.778 Base-Backbone interact. energy: 5.007 local terms energy: -122.593135 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -491.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882095 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -142.805 Base-Backbone interact. energy: 0.471 local terms energy: -107.534206 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.768240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071724 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.214 local terms energy: -162.227313 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.978 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -603.792289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.096154 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.001 local terms energy: -172.500118 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -605.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362794 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.008 local terms energy: -167.110591 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -584.137820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420369 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.043 local terms energy: -153.447258 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -48.839 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -588.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206725 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.001 local terms energy: -151.037134 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -593.748348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173614 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.042 local terms energy: -158.895013 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.846 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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -568.799365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981872 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.298 local terms energy: -146.572634 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -560.932154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.932154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163374 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.006 local terms energy: -143.970088 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -502.499150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.499150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706775 (E_RNA) where: Base-Base interactions energy: -364.744 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.948 local terms energy: -139.015287 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 2.208 (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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -483.746394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434811 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -123.908 Base-Backbone interact. energy: 0.383 local terms energy: -141.002489 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -599.551001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664118 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.008 local terms energy: -154.303454 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -607.333204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576287 (E_RNA) where: Base-Base interactions energy: -446.896 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.004 local terms energy: -160.676202 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.047 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -598.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245822 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.338 local terms energy: -154.782595 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.956 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.790564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993916 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.026 local terms energy: -155.848201 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.705 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -580.552332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832636 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -166.953 Base-Backbone interact. energy: 1.640 local terms energy: -148.734005 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -577.108566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495343 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.005 local terms energy: -153.553239 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.225318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903073 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.004 local terms energy: -153.540669 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -522.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380860 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.198 local terms energy: -126.307128 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -558.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268087 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.124 local terms energy: -135.727690 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -472.470064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740344 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.355 local terms energy: -118.520007 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -598.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936266 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.123 local terms energy: -163.149816 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.310183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567607 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.008 local terms energy: -166.742045 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.926767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.926767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035577 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.449597 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.470 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.712226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986732 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -163.959676 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.410 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868857 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.041 local terms energy: -162.682326 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -576.638194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090892 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.005 local terms energy: -151.448906 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.970 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -533.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461079 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.918 local terms energy: -148.291764 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -39.660 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: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -569.949103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127990 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.003 local terms energy: -148.399197 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -551.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854043 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.138 local terms energy: -136.747560 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -466.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.092935 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -115.059 Base-Backbone interact. energy: -2.064 local terms energy: -130.960189 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.238312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712134 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.000 local terms energy: -174.131030 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.600757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715708 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -168.670633 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.020004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327648 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.008 local terms energy: -155.533718 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -594.403228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670928 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.211 local terms energy: -158.745151 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.261729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922901 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.126 local terms energy: -157.799700 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -559.701379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.701379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.865066 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -156.940 Base-Backbone interact. energy: 1.218 local terms energy: -137.457626 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -524.155573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394025 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -150.169 Base-Backbone interact. energy: 0.484 local terms energy: -138.401919 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.861 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -549.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346483 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -139.983365 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -575.038085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245873 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.005 local terms energy: -148.474591 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.817 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -478.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.556250 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -125.712 Base-Backbone interact. energy: 0.056 local terms energy: -119.065195 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -608.996288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142875 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.141456 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.221 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: 178 Temperature: 0.950000 Total energy: -602.932866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351864 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.244 local terms energy: -166.376988 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.848068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012073 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.000 local terms energy: -162.299134 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -581.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474612 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.044 local terms energy: -154.006905 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -572.552060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994413 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.308 local terms energy: -157.624446 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.868 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: 178 Temperature: 1.150000 Total energy: -567.388003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835616 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -144.724748 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -49.683 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -578.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570985 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.002 local terms energy: -154.443402 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -521.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689004 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -147.152 Base-Backbone interact. energy: 1.821 local terms energy: -137.031347 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -565.346319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695235 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.123 local terms energy: -147.153473 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -489.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023470 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.258 local terms energy: -138.337470 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.810227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.810227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999739 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.001 local terms energy: -162.751954 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.111070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490820 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -169.502155 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.444 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -604.687000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969044 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -168.337630 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -50.328 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.648493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790717 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -149.067352 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -571.923484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251629 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -164.717 Base-Backbone interact. energy: 0.464 local terms energy: -138.476596 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.466147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210804 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.043 local terms energy: -151.046069 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -574.227023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049076 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.280 local terms energy: -154.479701 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.567 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -570.822174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977905 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.002 local terms energy: -158.932968 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.967 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -538.771590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612605 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.581 local terms energy: -141.380422 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.841 (S_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: 179 Temperature: 1.350000 Total energy: -503.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353486 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -133.855 Base-Backbone interact. energy: 1.385 local terms energy: -136.765490 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.047 (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: 180 Temperature: 0.900000 Total energy: -607.797075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.935571 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.017 local terms energy: -168.102341 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -52.295 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.602145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883972 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.003 local terms energy: -156.179924 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.632 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.865110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090464 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.304257 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -589.183687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376219 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.002 local terms energy: -158.881207 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -575.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197621 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.018 local terms energy: -152.868489 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -578.387555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575068 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.042 local terms energy: -148.046097 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -569.371611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.502821 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.002 local terms energy: -148.065365 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -572.787790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388900 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.623 local terms energy: -154.523338 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.812 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.915157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693496 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -130.321 Base-Backbone interact. energy: 0.939 local terms energy: -138.615285 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -461.420235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.441570 (E_RNA) where: Base-Base interactions energy: -338.558 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.366 local terms energy: -124.243333 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724131 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.091994 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -53.114 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -612.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179709 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.001 local terms energy: -168.344911 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -601.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226930 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.067 local terms energy: -160.265428 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.938 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -587.782401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889720 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.000 local terms energy: -155.223515 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -585.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437049 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.002 local terms energy: -150.593652 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.534 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: 181 Temperature: 1.150000 Total energy: -569.764001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882684 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -156.917 Base-Backbone interact. energy: 0.583 local terms energy: -148.893881 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -562.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540385 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.004 local terms energy: -138.746411 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -507.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331818 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -141.418 Base-Backbone interact. energy: 3.638 local terms energy: -130.679871 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -38.182 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -566.470870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969219 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -157.225 Base-Backbone interact. energy: 0.550 local terms energy: -150.391339 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.591 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -497.031721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486799 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -142.895 Base-Backbone interact. energy: 0.870 local terms energy: -117.413611 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.182 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -611.512128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646215 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.000 local terms energy: -166.507063 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.496154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663335 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.157 local terms energy: -161.766604 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -599.684402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806276 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -165.709851 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -592.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902056 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.000 local terms energy: -152.413105 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -578.648242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960162 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.011 local terms energy: -156.756706 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -582.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297300 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.001 local terms energy: -152.220693 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -580.822744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946692 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.001 local terms energy: -146.754126 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -513.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.872687 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -139.199 Base-Backbone interact. energy: -1.019 local terms energy: -135.191039 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.998 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -502.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504769 (E_RNA) where: Base-Base interactions energy: -370.434 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.446 local terms energy: -132.624661 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -546.002562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710510 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.130 local terms energy: -136.644173 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.273382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434709 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -163.647745 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.666825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.907422 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.003 local terms energy: -160.135446 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.225 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.213296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495336 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.000 local terms energy: -164.715959 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.288396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607510 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.291 local terms energy: -156.824181 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007419 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.005 local terms energy: -152.800800 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.713271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045349 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.000 local terms energy: -143.166572 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.489 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: 183 Temperature: 1.200000 Total energy: -567.873765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.873765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110600 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.076 local terms energy: -149.357033 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -520.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567602 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -143.562 Base-Backbone interact. energy: 3.803 local terms energy: -136.318122 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.178 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -510.114578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814564 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -142.329 Base-Backbone interact. energy: 1.626 local terms energy: -133.925031 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -546.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310283 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.125 local terms energy: -141.913285 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.183991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225630 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.075 local terms energy: -166.759920 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.973386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198944 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.002 local terms energy: -153.990949 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.622518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030529 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.575 local terms energy: -171.359178 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -591.049384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320250 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.000 local terms energy: -160.618621 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.489466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891682 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.003 local terms energy: -161.112070 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -575.237682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543219 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -144.151304 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.909533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074612 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -158.173 Base-Backbone interact. energy: 0.420 local terms energy: -143.937441 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -510.505767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966617 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -146.117 Base-Backbone interact. energy: 1.728 local terms energy: -129.132012 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -559.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097502 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.006 local terms energy: -145.500134 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -499.212243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068144 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -134.384 Base-Backbone interact. energy: 0.278 local terms energy: -135.202650 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -42.653 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.691838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.691838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045735 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.290 local terms energy: -162.822403 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -50.396 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -603.561424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730894 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.548409 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.394232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570388 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.041 local terms energy: -161.373389 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.124 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -586.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304808 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.867 local terms energy: -153.789710 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -582.015528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537205 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -148.506293 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.718 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918878 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.239 local terms energy: -153.359875 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -569.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402233 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.003 local terms energy: -153.330703 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -562.765392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123814 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.018 local terms energy: -146.140620 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.973 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: 185 Temperature: 1.300000 Total energy: -504.220910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940854 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.019 local terms energy: -131.290696 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.234 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -501.555862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725176 (E_RNA) where: Base-Base interactions energy: -380.445 where: short stacking energy: -142.854 Base-Backbone interact. energy: 1.109 local terms energy: -123.389424 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.530314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.530314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810635 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -176.408 Base-Backbone interact. energy: -0.004 local terms energy: -167.778528 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.750398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903766 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.001 local terms energy: -162.233709 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -604.458203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786533 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.003 local terms energy: -162.168041 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -596.092457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312006 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.399712 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.604121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080671 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.004 local terms energy: -149.869337 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -47.470 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198183 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -154.412603 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.537 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -578.115061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.115061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433604 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.518899 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -565.891609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095177 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.006 local terms energy: -142.933490 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -507.229729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.229729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502573 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.438 local terms energy: -147.951051 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -495.441712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.994661 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -135.568 Base-Backbone interact. energy: 1.025 local terms energy: -123.757493 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.795684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883435 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.000 local terms energy: -160.300992 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147579 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.003 local terms energy: -162.862655 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.467 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -602.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650035 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.240 local terms energy: -169.895942 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636701 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.757825 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -587.241125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412064 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -147.789488 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -577.219310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532747 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.004 local terms energy: -154.090147 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -573.861028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476959 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.001 local terms energy: -156.013423 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.182 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -561.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857657 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -140.779500 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -487.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.706925 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.381 local terms energy: -119.839598 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.932 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -500.968234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567528 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -138.003 Base-Backbone interact. energy: 4.934 local terms energy: -130.854856 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -602.603237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758381 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.001 local terms energy: -164.728345 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.727 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.750517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104235 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.753578 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -591.242700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589690 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.002 local terms energy: -154.800148 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.716454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166657 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.002 local terms energy: -160.439716 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -51.907 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -572.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654077 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -160.548 Base-Backbone interact. energy: 0.726 local terms energy: -146.211048 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -570.877467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095564 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.058 local terms energy: -149.664018 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -549.729406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995172 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.091 local terms energy: -135.687401 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.242 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -570.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333065 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.001 local terms energy: -147.236590 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -514.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687649 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -143.869 Base-Backbone interact. energy: 1.596 local terms energy: -131.509919 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -40.973 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.655425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.534974 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.511 local terms energy: -117.115060 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.254380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408196 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.003 local terms energy: -165.628525 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -610.163152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449699 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.002 local terms energy: -168.074700 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -591.746776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.746776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210026 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.000 local terms energy: -156.841893 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.719499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001076 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.011 local terms energy: -156.022914 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947017 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -150.695417 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -566.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.512724 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.024 local terms energy: -146.538954 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -570.261091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391175 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.012 local terms energy: -151.656791 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -563.779933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493844 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.591 local terms energy: -152.248211 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -492.318724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557869 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -137.232 Base-Backbone interact. energy: -1.013 local terms energy: -124.910135 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 2.239 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -475.754406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.763624 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -131.675 Base-Backbone interact. energy: 0.448 local terms energy: -135.852820 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -616.333098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.333098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.440643 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -182.108 Base-Backbone interact. energy: -0.004 local terms energy: -158.903953 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.036530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180044 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -159.294581 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.943444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181151 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.156 local terms energy: -158.066512 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.770081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845127 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.046 local terms energy: -155.516817 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.878 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -582.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020955 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.004 local terms energy: -151.115851 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -562.916673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167942 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.165 local terms energy: -136.495290 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -575.698978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140755 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.000 local terms energy: -150.700706 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -562.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841026 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.042 local terms energy: -142.224882 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -488.101528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558441 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -139.986 Base-Backbone interact. energy: 0.489 local terms energy: -117.406878 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -489.595026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051607 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.719 local terms energy: -126.749274 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.781005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013941 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.020 local terms energy: -167.775851 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -51.458 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: 191 Temperature: 0.950000 Total energy: -601.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277087 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.006 local terms energy: -157.825018 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.529963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625402 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.002 local terms energy: -165.712285 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -584.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547930 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.001 local terms energy: -154.693675 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.322 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -578.881351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.567688 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.008 local terms energy: -154.796924 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -578.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259187 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.036632 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.252 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -562.660872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761610 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.002 local terms energy: -132.322587 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -563.340813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914704 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.006 local terms energy: -147.511837 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -47.946 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -501.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552852 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -137.292 Base-Backbone interact. energy: 2.418 local terms energy: -137.516787 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -478.065951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147797 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -135.433 Base-Backbone interact. energy: 0.398 local terms energy: -106.776184 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 2.082 (S_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: 192 Temperature: 0.900000 Total energy: -603.727329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918313 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.899630 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.840 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.347011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505842 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.045 local terms energy: -160.735843 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.400041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663767 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.001 local terms energy: -160.656756 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.005393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245753 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.024 local terms energy: -155.728378 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -578.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510438 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -160.717 Base-Backbone interact. energy: 0.247 local terms energy: -155.657335 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -573.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241443 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.002 local terms energy: -134.375781 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -569.479426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979203 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.002 local terms energy: -155.492361 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -569.054011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338446 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.005 local terms energy: -141.399406 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -492.906250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.906250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485919 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -135.431 Base-Backbone interact. energy: 3.006 local terms energy: -118.418561 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -484.190256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629306 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -138.751 Base-Backbone interact. energy: 0.613 local terms energy: -111.643301 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324725 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.001 local terms energy: -165.168357 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.092993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361266 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.330 local terms energy: -164.262963 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.778543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.964767 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.500291 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -578.910331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151946 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.623164 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.416049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610706 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.063 local terms energy: -157.473950 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -564.840225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.195640 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.013 local terms energy: -142.705486 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -558.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207789 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -150.846102 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.958 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -559.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024983 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.309 local terms energy: -149.054118 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.432 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.772571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467120 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.519 local terms energy: -125.523726 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -482.552985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066792 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.007 local terms energy: -120.545118 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -599.562703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729395 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.006 local terms energy: -157.129341 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -608.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055809 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.003 local terms energy: -165.711247 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.023 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: 194 Temperature: 1.000000 Total energy: -606.331047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586688 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.001 local terms energy: -168.027485 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.120264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223580 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.001 local terms energy: -154.820850 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -590.424890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117563 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.002 local terms energy: -153.753847 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -566.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256087 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.011 local terms energy: -141.344116 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -566.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021500 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -148.671861 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -565.797527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.797527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088070 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.290 local terms energy: -149.363461 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -509.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488676 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -139.518 Base-Backbone interact. energy: 2.362 local terms energy: -129.902706 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -486.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.748390 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.283 local terms energy: -115.592595 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377793 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.291 local terms energy: -163.546025 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.689 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -590.860328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274150 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.242 local terms energy: -159.411658 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -599.229637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681738 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -159.454 Base-Backbone interact. energy: 0.121 local terms energy: -167.383058 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -590.940669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708617 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.054 local terms energy: -152.944098 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -581.126425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589806 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.007 local terms energy: -155.124814 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -570.914235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175631 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.005 local terms energy: -150.908060 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -560.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516344 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.282 local terms energy: -152.568886 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -547.280458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058263 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.003 local terms energy: -135.669854 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -491.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994149 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.416 local terms energy: -114.512264 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -503.797642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.797642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182933 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -128.856 Base-Backbone interact. energy: 2.322 local terms energy: -137.202657 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.001725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141983 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.239 local terms energy: -164.546436 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.742 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959669 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.007 local terms energy: -173.708897 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -52.560 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.936956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086169 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.003 local terms energy: -158.152047 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463452 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.003 local terms energy: -164.096213 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -574.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124924 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.060 local terms energy: -140.233062 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -573.467494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746163 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.001 local terms energy: -146.242837 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.810 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -549.731837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814200 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -152.080 Base-Backbone interact. energy: 1.617 local terms energy: -143.714706 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -46.570 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -552.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482355 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.001 local terms energy: -140.282550 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -500.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421788 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.112 local terms energy: -127.799205 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -482.411815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.146917 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -133.746 Base-Backbone interact. energy: 1.459 local terms energy: -126.158603 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623865 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.009 local terms energy: -161.980403 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732360 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -166.690828 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.852 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868550 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.009 local terms energy: -165.478966 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.319464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615459 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.022 local terms energy: -159.787482 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.851 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -596.236372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436192 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.000 local terms energy: -156.565931 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -573.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.715605 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.002 local terms energy: -149.017115 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -561.583804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784615 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.002 local terms energy: -139.176827 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -499.231387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.437111 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -143.146 Base-Backbone interact. energy: 0.411 local terms energy: -121.945645 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -553.486936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371776 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.003 local terms energy: -134.590911 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -485.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.870554 (E_RNA) where: Base-Base interactions energy: -361.235 where: short stacking energy: -133.664 Base-Backbone interact. energy: 1.495 local terms energy: -131.131027 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.109283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149690 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.003 local terms energy: -158.023903 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.743 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -600.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.560559 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -166.424378 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.656059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966670 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -168.266 Base-Backbone interact. energy: 2.178 local terms energy: -157.644144 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -589.849689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132790 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.608933 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.707 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -581.769742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.769742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558662 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.939083 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -585.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928526 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.000 local terms energy: -161.311013 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -517.100436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.100436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341525 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.198 local terms energy: -132.156745 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -563.276957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464102 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.376 local terms energy: -142.863244 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -557.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092261 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -122.588601 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -3.969 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -484.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082860 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.562 local terms energy: -110.813126 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746673 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.416773 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.486 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -610.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.687766 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.002 local terms energy: -165.476864 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -53.188 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.432556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931866 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.121 local terms energy: -160.243122 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.935850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835266 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.077 local terms energy: -158.150611 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803414 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.001 local terms energy: -153.771325 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -575.287016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837746 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.003 local terms energy: -147.302540 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -526.688773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307801 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -144.454 Base-Backbone interact. energy: 0.178 local terms energy: -141.518615 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.202 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: 199 Temperature: 1.250000 Total energy: -579.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955029 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.003 local terms energy: -152.626723 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -554.804826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383831 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.055 local terms energy: -139.939762 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -490.324604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395748 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.282 local terms energy: -137.051616 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -613.760192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.760192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.218603 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.163 local terms energy: -167.566107 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.888451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.888451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169818 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.002 local terms energy: -163.218038 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -53.106 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.131765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577989 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.166 local terms energy: -171.720474 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -589.338456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509948 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.017 local terms energy: -153.824263 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -591.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948757 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.003 local terms energy: -157.734443 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.994 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497523 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -164.024 Base-Backbone interact. energy: 1.517 local terms energy: -151.868076 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -581.260258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487888 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.000 local terms energy: -149.584703 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -528.767783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593914 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -147.946 Base-Backbone interact. energy: 0.128 local terms energy: -136.084722 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -40.190 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -557.728647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984205 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.014 local terms energy: -138.230051 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -495.781655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.054416 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -133.140 Base-Backbone interact. energy: 4.104 local terms energy: -141.028216 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.857497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352974 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.001 local terms energy: -174.556652 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.205465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524340 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.123 local terms energy: -168.837035 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778405 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.002 local terms energy: -164.580348 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.488 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: 201 Temperature: 1.050000 Total energy: -591.196041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352871 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.000 local terms energy: -156.705919 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725818 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.004 local terms energy: -152.822895 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -582.907906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323266 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -156.830267 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -567.458172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819452 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.002 local terms energy: -147.505287 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.440 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -554.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358934 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.128 local terms energy: -139.753068 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.359 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -508.142467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.142467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563940 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.682 local terms energy: -123.078754 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -37.318 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -480.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.896501 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -134.991 Base-Backbone interact. energy: -1.246 local terms energy: -117.255606 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.503669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.728855 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.004 local terms energy: -168.866044 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -615.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.588014 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -176.895 Base-Backbone interact. energy: -0.006 local terms energy: -168.309280 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.205448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307351 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.042 local terms energy: -160.651635 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246649 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.896359 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.731 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.382234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670498 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.005 local terms energy: -155.579891 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -584.328008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650744 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.000 local terms energy: -157.790901 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -564.111974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941092 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.746729 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.323 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -561.464713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862415 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.009 local terms energy: -141.412300 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -47.988 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -509.187503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.936768 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -138.848 Base-Backbone interact. energy: -1.100 local terms energy: -128.910392 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -475.077378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163841 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.328 local terms energy: -121.593352 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -610.958161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.081940 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.124 local terms energy: -163.721825 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595518 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.003 local terms energy: -160.427072 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.607 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285980 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -170.154 Base-Backbone interact. energy: 1.361 local terms energy: -162.761492 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -582.774817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895091 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.272102 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.758 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.503604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684634 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.181 local terms energy: -156.450725 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -582.777075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940718 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -151.331682 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.350078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625991 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.175 local terms energy: -141.098219 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.357 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -564.752596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316271 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -148.354487 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.251 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -513.210217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.650963 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -141.368 Base-Backbone interact. energy: 3.939 local terms energy: -132.876909 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -486.408222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.408222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995199 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -134.981 Base-Backbone interact. energy: 0.792 local terms energy: -141.064880 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -617.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.990046 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -173.679829 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467976 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -158.088424 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.365707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511319 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.001 local terms energy: -152.775534 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -595.655513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815725 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.002 local terms energy: -157.638172 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.847 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -588.574990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052522 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.335 local terms energy: -160.012594 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -581.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426490 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.046 local terms energy: -154.917801 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -582.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229555 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.003 local terms energy: -151.958801 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -562.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573316 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -141.844447 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -513.485461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500959 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -145.004 Base-Backbone interact. energy: 1.779 local terms energy: -139.612716 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -494.754258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896484 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -137.152 Base-Backbone interact. energy: 0.374 local terms energy: -124.674887 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -616.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954740 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -173.364663 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.806 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -607.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.558347 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.002 local terms energy: -163.162417 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453631 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.030 local terms energy: -160.817877 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -604.276255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354222 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.001 local terms energy: -163.083078 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.583 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: 205 Temperature: 1.100000 Total energy: -581.203628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430209 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.002 local terms energy: -151.518035 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -582.828708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399431 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -164.121025 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -564.973387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377209 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -136.011395 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -561.926701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170606 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.002 local terms energy: -146.650065 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -515.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125622 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.141 local terms energy: -142.634488 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.132 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -493.964817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110929 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.623 local terms energy: -136.899289 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315604 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.042 local terms energy: -167.382871 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -614.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664359 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.000 local terms energy: -168.454331 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -599.313861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641730 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.767320 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -599.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388627 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.009 local terms energy: -164.625256 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -589.026108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193869 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.927206 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719445 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -152.025437 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -567.731404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107981 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -143.444154 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -562.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584752 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.700 local terms energy: -143.174530 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -531.845892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740087 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.392 local terms energy: -140.951710 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -500.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600787 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -139.865 Base-Backbone interact. energy: 1.463 local terms energy: -122.790058 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.378140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.378140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.425257 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.000 local terms energy: -170.973150 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -52.690 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -599.842449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162470 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.413 local terms energy: -159.218903 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.191 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.798837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012464 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.000 local terms energy: -161.965816 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -599.174848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648268 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -162.550436 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -582.114942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749820 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -155.564330 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -567.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850810 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.045 local terms energy: -139.225020 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -567.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124726 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.123 local terms energy: -136.291093 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.050030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327783 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.012 local terms energy: -132.896750 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.619 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -533.516383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978735 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.128 local terms energy: -141.296253 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.436 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -505.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460880 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.861 local terms energy: -135.739355 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.449680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682510 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.010 local terms energy: -162.697478 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -611.540940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.540940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600878 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.000 local terms energy: -166.602990 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.826556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000560 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -157.622398 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536223 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.012 local terms energy: -150.655749 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.782 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -591.044320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331160 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -161.435567 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -561.281725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390211 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.031 local terms energy: -142.205263 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -583.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794984 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.004 local terms energy: -152.336923 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -559.907632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111258 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.000 local terms energy: -143.114228 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.204 (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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -492.333708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.988304 (E_RNA) where: Base-Base interactions energy: -365.723 where: short stacking energy: -124.511 Base-Backbone interact. energy: 0.323 local terms energy: -130.588568 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -522.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.056154 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -149.089 Base-Backbone interact. energy: 0.371 local terms energy: -131.278337 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.077 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.338318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455280 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.051 local terms energy: -161.942854 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -610.039279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.375434 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.000 local terms energy: -163.852898 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.757 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -591.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.279698 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.002 local terms energy: -155.795243 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.947 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -583.059791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398560 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.281 local terms energy: -159.149763 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.460937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630104 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -153.935701 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.794 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -583.126540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435311 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.239 local terms energy: -156.387716 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -545.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.248815 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.454 local terms energy: -134.583174 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -555.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439394 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.293 local terms energy: -143.188041 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -514.132353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756529 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.887 local terms energy: -123.150355 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.234 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -522.684775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.684775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040753 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.041 local terms energy: -126.858223 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -615.998987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.998987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.265752 (E_RNA) where: Base-Base interactions energy: -449.642 where: short stacking energy: -180.572 Base-Backbone interact. energy: -0.001 local terms energy: -166.623546 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.615 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: 210 Temperature: 0.950000 Total energy: -604.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487686 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.580 local terms energy: -166.505636 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.365 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -591.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687449 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.004 local terms energy: -156.813227 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.273074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645670 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.001 local terms energy: -154.020831 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -590.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454469 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.720945 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.576 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -565.006881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763810 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -153.415 Base-Backbone interact. energy: 0.210 local terms energy: -160.423127 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.775 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.771351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859983 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.009 local terms energy: -149.501842 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -557.291399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524925 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.001 local terms energy: -137.854975 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -519.315230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.206145 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.010 local terms energy: -130.998314 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -506.101724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.784681 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.401 local terms energy: -136.960930 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979632 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.242 local terms energy: -165.194223 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -607.609938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849276 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.009 local terms energy: -160.980403 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -600.438047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.595056 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.002 local terms energy: -156.706678 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.425176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584306 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.003 local terms energy: -161.935351 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.590 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: 211 Temperature: 1.100000 Total energy: -574.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872121 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.000 local terms energy: -159.179227 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -571.260700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033346 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.007 local terms energy: -155.995101 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -557.891834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089419 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.002 local terms energy: -148.820354 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -528.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879466 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.023 local terms energy: -129.881225 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.268 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -556.937532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.937532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165004 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.005 local terms energy: -146.872583 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -523.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.342040 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -141.811 Base-Backbone interact. energy: 7.149 local terms energy: -126.259250 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -615.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382535 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.002 local terms energy: -167.712317 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.710 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464824 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.095924 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -607.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119284 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.000 local terms energy: -166.592082 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.656 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.679442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798666 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.001 local terms energy: -150.024112 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.528 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -592.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676100 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.000 local terms energy: -160.385348 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -581.368203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.667697 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.010 local terms energy: -155.629935 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -564.207577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658114 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.002 local terms energy: -146.664914 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -46.793 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: 212 Temperature: 1.250000 Total energy: -534.151647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.151647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696002 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.383 local terms energy: -134.545994 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -548.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942858 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.007 local terms energy: -145.413508 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -481.293582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.113924 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.218 local terms energy: -117.957549 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -602.688144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804727 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.003 local terms energy: -165.510255 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.117 (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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -612.616919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.747448 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.536045 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -584.461957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528133 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.004 local terms energy: -159.853075 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.521 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: 213 Temperature: 1.050000 Total energy: -596.126694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276994 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.042 local terms energy: -165.890242 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.408 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651314 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.004 local terms energy: -149.601759 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.395063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564336 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.722312 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -577.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336807 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.059 local terms energy: -152.384907 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -543.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403519 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.317 local terms energy: -130.615913 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -544.905746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243467 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -158.529 Base-Backbone interact. energy: 1.205 local terms energy: -144.624911 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -473.209410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.209410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.535366 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -127.260 Base-Backbone interact. energy: 1.626 local terms energy: -119.207398 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.688611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872419 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.044 local terms energy: -161.907663 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.646 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.897489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382402 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.003 local terms energy: -159.474383 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.291 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -592.832326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368841 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.002 local terms energy: -153.736575 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -585.981323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360838 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.044 local terms energy: -158.615526 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.798 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -596.385600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586424 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.453881 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.971236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250815 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.001 local terms energy: -147.671630 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -538.730675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.932386 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -148.435 Base-Backbone interact. energy: 1.747 local terms energy: -133.579172 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -555.027972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.027972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921560 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.003 local terms energy: -144.928065 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -465.555332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.555332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065456 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -129.606 Base-Backbone interact. energy: -1.473 local terms energy: -123.456499 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -548.905218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365356 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.008 local terms energy: -129.662550 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920894 (E_RNA) where: Base-Base interactions energy: -447.426 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.493614 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -602.317968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550761 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.613003 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.332 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: 215 Temperature: 1.000000 Total energy: -595.453007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476629 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -162.156605 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -47.743 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215335 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.042 local terms energy: -156.532689 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225693 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.043 local terms energy: -146.939655 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -583.303800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687386 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -153.636420 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -545.629153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205704 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.023 local terms energy: -146.668647 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -565.855411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.195257 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.018 local terms energy: -157.709295 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -480.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.831671 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.064 local terms energy: -128.109133 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -549.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696664 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -155.063 Base-Backbone interact. energy: -1.105 local terms energy: -140.186555 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731059 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.000 local terms energy: -154.365948 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -51.617 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -605.635752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659077 (E_RNA) where: Base-Base interactions energy: -451.043 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -154.615666 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.085471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198216 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.127 local terms energy: -156.943818 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.204 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.912745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142308 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.413 local terms energy: -167.864536 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949941 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.002 local terms energy: -152.279190 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -568.043482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545480 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.241 local terms energy: -144.612601 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -557.495621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.495621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.598643 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.006 local terms energy: -144.212912 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296244 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -150.892 Base-Backbone interact. energy: 1.397 local terms energy: -129.337300 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -544.117776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452015 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.105 local terms energy: -139.463374 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.562 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: 216 Temperature: 1.350000 Total energy: -498.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766285 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -140.562 Base-Backbone interact. energy: 4.393 local terms energy: -125.406884 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -618.308194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.308194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.395279 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -174.730554 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.984702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040808 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.000 local terms energy: -165.042562 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -600.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009640 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.004 local terms energy: -161.122608 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.526 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -583.423146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663034 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.046 local terms energy: -154.683393 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -585.380911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587012 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.593 local terms energy: -153.567312 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -571.117543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685359 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.009 local terms energy: -146.438528 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -568.781381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354177 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.320 local terms energy: -144.571331 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.641 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -560.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561861 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.006 local terms energy: -143.982197 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -47.463 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -515.647060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445192 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -143.551 Base-Backbone interact. energy: 4.312 local terms energy: -135.542827 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.056 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -500.178263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.178263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.133789 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -141.110 Base-Backbone interact. energy: 0.306 local terms energy: -116.113870 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691642 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.923106 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.040357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117160 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -170.553602 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.491 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -597.542324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134857 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.219 local terms energy: -162.778023 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -593.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623355 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.001 local terms energy: -158.172907 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -585.752005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163122 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.241 local terms energy: -154.085318 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.061449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207462 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.002 local terms energy: -145.052463 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.363 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762899 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -141.435448 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.689 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -565.426220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727447 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.003 local terms energy: -151.185723 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.901 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -505.941746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.209860 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.427 local terms energy: -133.084883 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.268 (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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -535.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552213 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -146.327 Base-Backbone interact. energy: 1.277 local terms energy: -141.195871 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.929 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: 219 Temperature: 0.900000 Total energy: -610.815578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962438 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -176.216 Base-Backbone interact. energy: -0.590 local terms energy: -163.444242 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -608.505266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705856 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.005 local terms energy: -168.005861 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -598.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089264 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.000 local terms energy: -160.446840 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -595.733261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851724 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.010 local terms energy: -159.575801 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -574.548103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152333 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.045 local terms energy: -155.775426 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.973 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -587.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443428 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -152.040735 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -565.499326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875699 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.239 local terms energy: -146.579650 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -552.824055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444180 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.002 local terms energy: -142.303108 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -509.626272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154389 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -143.036 Base-Backbone interact. energy: -1.139 local terms energy: -136.975167 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.363 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -522.099078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909538 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -145.333 Base-Backbone interact. energy: 1.343 local terms energy: -132.998721 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.076552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.234220 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -177.075 Base-Backbone interact. energy: -0.009 local terms energy: -163.488969 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.652 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -597.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060604 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.516074 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -597.420556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.420556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998416 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.005 local terms energy: -158.658660 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -51.201 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -597.035722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267888 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.003 local terms energy: -158.821715 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.232 (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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.831253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995366 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.003 local terms energy: -154.745241 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.966 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -574.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478614 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -150.757730 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.512 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -571.958936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413239 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.576 local terms energy: -148.838265 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -555.564668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697208 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.002 local terms energy: -141.286510 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -532.783795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.322754 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.283 local terms energy: -133.266673 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -510.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951221 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.748 local terms energy: -142.562096 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -613.019837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.408174 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.000 local terms energy: -169.008935 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.882030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129665 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.039 local terms energy: -166.008026 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.532 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: 221 Temperature: 1.000000 Total energy: -594.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306832 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.394057 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -599.085743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506529 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.167 local terms energy: -159.896024 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -52.233 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.814219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279377 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.007 local terms energy: -153.327198 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -577.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764589 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.002 local terms energy: -148.419070 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.061 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -569.674014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898489 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.004 local terms energy: -142.531710 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -561.878965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217937 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.245 local terms energy: -149.571217 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -537.508055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853570 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.152 local terms energy: -134.796282 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -493.809562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664342 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -133.117 Base-Backbone interact. energy: 0.917 local terms energy: -132.652490 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.252 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -597.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755192 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -170.278 Base-Backbone interact. energy: 0.172 local terms energy: -158.296981 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.416 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -611.168940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225733 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.001 local terms energy: -166.804554 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -596.316269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477960 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.002 local terms energy: -167.141624 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.725 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: 222 Temperature: 1.050000 Total energy: -599.994637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170009 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -169.954428 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -584.170110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495936 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.280 local terms energy: -148.592320 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -577.073503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450560 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -155.536912 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.246 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -575.195472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487934 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.043 local terms energy: -151.648025 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -545.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.289327 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.007 local terms energy: -134.205802 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -533.302879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.754894 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -156.150 Base-Backbone interact. energy: 0.981 local terms energy: -131.886509 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -491.996001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432685 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.437 local terms energy: -129.237420 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.186 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.041199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.041199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249586 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.006 local terms energy: -148.786368 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.844441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.844441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.999232 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.000 local terms energy: -164.477650 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748737 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.002 local terms energy: -164.166368 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.176 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.015551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137074 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -163.047355 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.136152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330037 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.000 local terms energy: -155.799126 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.101742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480923 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.007 local terms energy: -160.327793 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.321 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: 223 Temperature: 1.200000 Total energy: -566.518924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930070 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.000 local terms energy: -144.533829 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -522.880490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579772 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -151.480 Base-Backbone interact. energy: 1.034 local terms energy: -124.827116 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -42.671 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -548.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486500 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.209 local terms energy: -146.843540 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -481.852624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.971620 (E_RNA) where: Base-Base interactions energy: -360.454 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.606 local terms energy: -122.947436 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -622.686638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.686638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.839032 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -177.300 Base-Backbone interact. energy: -0.001 local terms energy: -174.505544 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -52.097 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -599.814169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853201 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.006 local terms energy: -162.702707 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -608.991156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.991156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096664 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -178.499 Base-Backbone interact. energy: -0.325 local terms energy: -156.746615 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.397429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480405 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.004 local terms energy: -144.875989 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -577.089067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618548 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.008 local terms energy: -156.952807 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -575.511534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647749 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.568 local terms energy: -150.127947 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -568.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083035 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.042 local terms energy: -148.859846 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.202 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -537.122075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.122075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632058 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -148.621 Base-Backbone interact. energy: 2.503 local terms energy: -135.913478 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -551.879461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379155 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.125 local terms energy: -139.937061 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -491.674982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048217 (E_RNA) where: Base-Base interactions energy: -362.356 where: short stacking energy: -140.577 Base-Backbone interact. energy: 0.086 local terms energy: -135.034955 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.811554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.811554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.959521 (E_RNA) where: Base-Base interactions energy: -454.340 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.617697 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771776 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.000 local terms energy: -168.964158 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -602.649600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994770 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.307670 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -595.165649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308500 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -166.703515 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231764 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -141.005153 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.482 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -580.715058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.715058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928248 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.002 local terms energy: -148.187075 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -573.943842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117211 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.000 local terms energy: -146.045125 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.744 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -538.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517246 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -147.578 Base-Backbone interact. energy: 2.308 local terms energy: -150.874681 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -554.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579282 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.003 local terms energy: -142.551579 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.279380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358043 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.822 local terms energy: -129.227738 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.268244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408777 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.003 local terms energy: -165.817898 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.567 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -597.927449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290093 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.000 local terms energy: -165.331068 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.075 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.228053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385303 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.000 local terms energy: -166.288560 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -590.771294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155482 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.004 local terms energy: -160.111049 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -570.625655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879288 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -162.799 Base-Backbone interact. energy: 0.519 local terms energy: -144.242878 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.233 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -579.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911255 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.005 local terms energy: -150.820697 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -535.887077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003221 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -143.452 Base-Backbone interact. energy: 3.904 local terms energy: -134.456295 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.660 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -560.559463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810204 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -157.173 Base-Backbone interact. energy: 1.102 local terms energy: -151.824740 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.134 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -548.509760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091476 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -132.008864 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -492.623513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548637 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.652 local terms energy: -123.296453 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 1.925 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -610.419624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968809 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -173.290 Base-Backbone interact. energy: 0.037 local terms energy: -166.614270 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.653479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726951 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.084 local terms energy: -158.811555 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.750 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -588.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659140 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.017 local terms energy: -162.503030 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -594.271350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390868 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.003 local terms energy: -164.241260 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -52.337 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -576.889539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555659 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.078 local terms energy: -152.438321 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.609097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876170 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.000 local terms energy: -155.496481 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -544.119351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516752 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -149.232 Base-Backbone interact. energy: 3.720 local terms energy: -142.491110 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -565.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485080 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.005 local terms energy: -147.287165 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -550.915866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.200912 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.010 local terms energy: -141.998885 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -482.925868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450301 (E_RNA) where: Base-Base interactions energy: -363.523 where: short stacking energy: -130.138 Base-Backbone interact. energy: 4.688 local terms energy: -126.615859 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.001564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270259 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.003 local terms energy: -171.224292 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.294944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297652 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.401750 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -594.200080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408879 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.001 local terms energy: -150.677488 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.317902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623545 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.041 local terms energy: -160.644596 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.488 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: 228 Temperature: 1.100000 Total energy: -580.382955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430693 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.048 local terms energy: -152.419931 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.720 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776728 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.004 local terms energy: -139.409330 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -566.881253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214198 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.000 local terms energy: -141.852915 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.755 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -535.157478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579813 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -150.013 Base-Backbone interact. energy: 0.014 local terms energy: -138.918051 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -553.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795340 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.624 local terms energy: -145.261481 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -496.460485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.460485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.282135 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -135.991 Base-Backbone interact. energy: 1.397 local terms energy: -126.908555 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.288 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.177951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.221679 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.001 local terms energy: -167.752764 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -606.222570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280127 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.003 local terms energy: -162.940448 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077227 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.006 local terms energy: -162.431467 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.148 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -589.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742697 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.000 local terms energy: -154.729943 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.543 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: 229 Temperature: 1.100000 Total energy: -575.934530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151760 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.125 local terms energy: -150.063521 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.170805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985935 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -163.787 Base-Backbone interact. energy: 2.183 local terms energy: -158.582058 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -569.252069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744231 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.172 local terms energy: -146.040035 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.342 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -575.662986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968653 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.239 local terms energy: -160.341328 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -536.534538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.982904 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.516 local terms energy: -138.612342 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -482.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138964 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -131.504 Base-Backbone interact. energy: -1.447 local terms energy: -119.399946 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -616.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174918 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.006 local terms energy: -168.811567 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.619 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.197467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446167 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.893831 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -602.081050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325828 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -161.342156 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -49.463 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -580.670422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172352 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.634 local terms energy: -154.780806 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.708 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295251 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -155.589124 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.401 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -578.583021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767010 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.323 local terms energy: -148.609013 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -568.117652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289073 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.005 local terms energy: -144.159471 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -553.594399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415810 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.001 local terms energy: -157.921722 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -500.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022706 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.469 local terms energy: -124.183369 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -520.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020384 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.681 local terms energy: -129.152569 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -617.540218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.540218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.764998 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.004 local terms energy: -172.305113 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -600.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574394 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.001 local terms energy: -155.715077 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -605.685406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758428 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.003 local terms energy: -164.462273 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -53.057 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -604.753199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250455 (E_RNA) where: Base-Base interactions energy: -451.600 where: short stacking energy: -178.459 Base-Backbone interact. energy: -0.173 local terms energy: -153.477462 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -593.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605453 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -161.525812 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -573.291263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528204 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.002 local terms energy: -150.780616 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -570.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061011 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.280 local terms energy: -146.957028 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -45.889 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -557.661501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181342 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -142.307074 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -500.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254389 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.289 local terms energy: -124.687466 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -521.829176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344119 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.012 local terms energy: -138.823461 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.574 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -609.802527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022490 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -167.660768 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.849702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886873 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.600762 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.726 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: 232 Temperature: 1.000000 Total energy: -604.020680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261691 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -168.847829 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -610.735826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.055576 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.923796 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.144029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220286 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.003 local terms energy: -156.659654 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.128148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451237 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.290 local terms energy: -156.096543 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.450094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718455 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.730 local terms energy: -154.551891 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -563.495619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623004 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.123 local terms energy: -133.025741 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -535.745151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.745151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088263 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.057 local terms energy: -137.940927 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -489.622899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.346814 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -132.331 Base-Backbone interact. energy: 1.751 local terms energy: -120.979448 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.833344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.833344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962333 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.000 local terms energy: -166.235738 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.368 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.312161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446588 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.003 local terms energy: -163.890330 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.674 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.194524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813134 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.042 local terms energy: -163.455601 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -597.556468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661781 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -148.453577 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.578 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.935038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041148 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.576 local terms energy: -157.678370 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -566.778605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094501 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -162.075 Base-Backbone interact. energy: 0.945 local terms energy: -146.301111 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -575.706345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140288 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.003 local terms energy: -144.950331 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.729516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.290751 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.411 local terms energy: -139.450618 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -534.206557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.206557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.651213 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.153 local terms energy: -147.733956 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.678 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -496.121575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.121575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281026 (E_RNA) where: Base-Base interactions energy: -357.910 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.845 local terms energy: -138.525747 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.283667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561969 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.000 local terms energy: -171.945423 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.360336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515182 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.002 local terms energy: -158.865507 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -597.641525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759199 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -175.531 Base-Backbone interact. energy: -0.006 local terms energy: -153.563451 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.294 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.142155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270250 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.002 local terms energy: -152.480290 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939339 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.002 local terms energy: -157.672470 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -52.389 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -579.051753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351613 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.000 local terms energy: -160.872556 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.300 (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: 234 Temperature: 1.200000 Total energy: -568.146631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691071 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.002 local terms energy: -151.935177 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -49.640 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -554.828376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264892 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.002 local terms energy: -132.951522 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -537.171022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080830 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.449 local terms energy: -142.413082 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -501.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.548370 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -135.217 Base-Backbone interact. energy: 0.779 local terms energy: -136.610766 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446523 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.000 local terms energy: -167.536613 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -595.456556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643949 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.002 local terms energy: -160.415797 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428124 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -151.483940 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -48.573 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: 235 Temperature: 1.050000 Total energy: -593.968980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159147 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.290 local terms energy: -154.779514 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.479 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -582.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333550 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.183 local terms energy: -154.969749 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -573.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766717 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.041 local terms energy: -148.195157 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -559.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042738 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.001 local terms energy: -145.740153 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -45.968 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -542.437039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779030 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.214 local terms energy: -143.681140 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -47.673 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -554.892905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984224 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.041 local terms energy: -138.339036 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.007 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -469.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553143 (E_RNA) where: Base-Base interactions energy: -354.700 where: short stacking energy: -122.863 Base-Backbone interact. energy: 3.396 local terms energy: -118.249955 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -33.687 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.636925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911502 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.005 local terms energy: -166.986609 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.097 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.718249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016672 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.007 local terms energy: -155.184754 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641230 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -153.860538 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.933 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.586861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766037 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.789064 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -567.350414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588207 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.240 local terms energy: -138.658257 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -578.535560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140479 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.010 local terms energy: -153.562043 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -550.386294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083459 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.271 local terms energy: -142.214700 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.663 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -547.207276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894754 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.001 local terms energy: -136.984090 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -555.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699337 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.004 local terms energy: -138.306049 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -497.951354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992526 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -139.127 Base-Backbone interact. energy: 2.395 local terms energy: -125.777157 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -613.718623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.055007 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.001 local terms energy: -165.451114 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -601.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810220 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.341080 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494511 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.041 local terms energy: -164.197801 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -590.913157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414137 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.042 local terms energy: -156.651502 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.754059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993638 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.043 local terms energy: -157.710901 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.275922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351932 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.160 local terms energy: -141.951134 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -574.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480865 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.250 local terms energy: -150.620070 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.471 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -557.741041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277484 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.002 local terms energy: -145.602520 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -550.689092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941065 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.002 local terms energy: -142.002477 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -485.499223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385323 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -130.452 Base-Backbone interact. energy: 2.317 local terms energy: -137.182320 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.403710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615581 (E_RNA) where: Base-Base interactions energy: -449.841 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.002 local terms energy: -156.772639 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -610.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158275 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.001 local terms energy: -173.203503 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.509 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.307770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533884 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.539969 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959865 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.272207 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.249 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -569.893082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069695 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.004 local terms energy: -150.734448 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.759 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -549.243129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629992 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.240 local terms energy: -137.078979 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -567.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018951 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.028 local terms energy: -138.271589 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -564.989709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.327142 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.287 local terms energy: -143.470389 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.907 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -553.812472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939999 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -141.575857 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -474.179171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.271753 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.623 local terms energy: -117.589936 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -611.108346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.108346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435283 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.000 local terms energy: -163.937962 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531028 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.015 local terms energy: -165.420328 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -599.161091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231410 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.290 local terms energy: -159.697913 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.975865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304635 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.925364 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -575.144659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294181 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.007 local terms energy: -148.208284 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952124 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.001 local terms energy: -150.799331 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -566.486532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868271 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -154.016 Base-Backbone interact. energy: 1.482 local terms energy: -160.392412 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -556.162840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482324 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.003 local terms energy: -136.355108 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.857 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: 239 Temperature: 1.300000 Total energy: -559.144299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386146 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.002 local terms energy: -147.825453 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -496.679513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.315795 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.169 local terms energy: -132.171447 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -614.569859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.569859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689226 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.007 local terms energy: -169.492534 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.951 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.543510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.679354 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -171.056000 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -589.430619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698152 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.024 local terms energy: -156.565639 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -595.225908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456332 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -155.357651 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -577.941267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473031 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.066157 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -585.050920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556370 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.002 local terms energy: -160.484509 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.072875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430196 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.281 local terms energy: -144.952460 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.752 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -541.238258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027743 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.226 local terms energy: -139.814478 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -553.727139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837233 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.009 local terms energy: -141.300014 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -47.170 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -477.961936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.671046 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -135.026 Base-Backbone interact. energy: 1.193 local terms energy: -120.276745 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 1.709 (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: 241 Temperature: 0.900000 Total energy: -607.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874822 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.295 local terms energy: -171.296638 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.274 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280811 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.122 local terms energy: -158.226021 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.868625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964369 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.007 local terms energy: -158.028681 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -592.595703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803346 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.003 local terms energy: -154.432285 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -574.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100708 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.242 local terms energy: -143.432435 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -580.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350430 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.211 local terms energy: -160.874169 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -52.070 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -565.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302710 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.002 local terms energy: -142.539303 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -572.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131751 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.008 local terms energy: -155.473509 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.125 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -541.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674525 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.116 local terms energy: -136.196688 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -522.345811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757792 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.486 local terms energy: -130.370222 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654761 (E_RNA) where: Base-Base interactions energy: -451.842 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.811589 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.936 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.524980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754106 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.002 local terms energy: -160.323233 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -602.123007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423838 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.122 local terms energy: -166.366539 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -586.380841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935570 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.009 local terms energy: -151.756167 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -585.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.345164 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.124968 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -574.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179987 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.338 local terms energy: -153.796209 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.028 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -573.511942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820984 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -155.768010 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -555.749829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168622 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.406 local terms energy: -149.706746 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -572.538458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633293 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.007 local terms energy: -141.917561 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -484.101731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769143 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -124.056 Base-Backbone interact. energy: 0.405 local terms energy: -129.952099 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.026175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.026175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173903 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.000 local terms energy: -165.290641 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.161828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290630 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.001 local terms energy: -164.804849 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -603.195312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671094 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.002 local terms energy: -161.192393 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -583.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505335 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.003 local terms energy: -151.138828 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -587.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635756 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.056 local terms energy: -154.983042 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.624004 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.007 local terms energy: -147.850856 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -563.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873672 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.006 local terms energy: -135.787027 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -565.344203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663970 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -145.983520 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -556.147741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602337 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.008 local terms energy: -138.401577 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -47.714 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.879528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.879528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.419907 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -120.919 Base-Backbone interact. energy: 0.130 local terms energy: -121.614973 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 2.540 (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: 244 Temperature: 0.900000 Total energy: -610.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739685 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.042 local terms energy: -168.072352 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.278434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520878 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -164.386230 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.656079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202927 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.124 local terms energy: -159.091203 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -590.135073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343584 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.000 local terms energy: -156.566071 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.472797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983673 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.036214 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625684 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.123 local terms energy: -154.728993 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -576.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660133 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.578734 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.523 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -558.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455446 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.168 local terms energy: -149.898709 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -566.150789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413163 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.008 local terms energy: -142.851590 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -484.171143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322830 (E_RNA) where: Base-Base interactions energy: -349.514 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.245 local terms energy: -139.564451 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.060383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150402 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.155208 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.123 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -607.530280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595041 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.240 local terms energy: -160.718736 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.361 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.887273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133006 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.005 local terms energy: -161.829192 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -576.674862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852182 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.002 local terms energy: -154.761278 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.409805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954230 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.006 local terms energy: -154.420041 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.688 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -582.652156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016016 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.021 local terms energy: -149.159512 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022394 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -158.054621 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -563.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225098 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.003 local terms energy: -150.091318 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.507 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -563.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246815 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.003 local terms energy: -147.570289 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -521.727561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.727561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545287 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.942 local terms energy: -141.272833 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.777176 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.002 local terms energy: -161.074174 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -606.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618461 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -169.939709 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -50.560 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.127945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431393 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.576 local terms energy: -157.289064 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -585.965192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044238 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -164.634 Base-Backbone interact. energy: 1.250 local terms energy: -158.043619 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.090 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -584.121113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296142 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.011 local terms energy: -155.341030 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -581.628372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111363 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.340990 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -576.698486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986253 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.004 local terms energy: -158.815605 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.062607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303550 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.189050 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -518.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340649 (E_RNA) where: Base-Base interactions energy: -390.294 where: short stacking energy: -144.453 Base-Backbone interact. energy: 0.031 local terms energy: -129.077382 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -38.141 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -541.405944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.405944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289262 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.029 local terms energy: -142.342207 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -622.093822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.093822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.221181 (E_RNA) where: Base-Base interactions energy: -445.071 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.036 local terms energy: -177.114850 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -613.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971490 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.006 local terms energy: -170.135709 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.676 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.400974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491748 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -161.248123 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922783 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -164.383962 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217194 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.010 local terms energy: -149.383397 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -574.951064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098378 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.007 local terms energy: -149.815887 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -579.586266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777169 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.000 local terms energy: -147.431131 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -567.549432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637070 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.004 local terms energy: -140.737921 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.720 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -519.247954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.016723 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.363 local terms energy: -128.355702 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -533.006649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.006649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984767 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.003 local terms energy: -132.016610 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460692 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.042 local terms energy: -172.884628 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.304770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509326 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.001 local terms energy: -163.761757 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -589.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243340 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -148.569223 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -598.994462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142571 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.747031 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -591.272301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381665 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.158030 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.513 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: 248 Temperature: 1.150000 Total energy: -578.464071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987919 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.212 local terms energy: -148.427410 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -574.055293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336362 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.003 local terms energy: -154.201412 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.269 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -565.361068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690103 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.001 local terms energy: -143.596201 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -534.846007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449727 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.008 local terms energy: -122.203728 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -503.669401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.162072 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -144.924 Base-Backbone interact. energy: 0.021 local terms energy: -121.587437 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.218144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714440 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.000 local terms energy: -168.860216 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -49.442 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.709169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940071 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.001 local terms energy: -168.116079 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.767 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.105442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360673 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.065774 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -582.616956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927204 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.019 local terms energy: -149.787360 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -592.498397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.498397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599223 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.073701 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -581.995523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644871 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.004 local terms energy: -165.977401 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -576.557825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006778 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.001 local terms energy: -159.321976 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -567.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011864 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.021 local terms energy: -147.212465 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -543.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955846 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.020 local terms energy: -132.576154 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -486.597014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707354 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.549 local terms energy: -113.346893 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -616.871546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.871546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.001348 (E_RNA) where: Base-Base interactions energy: -441.982 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.042 local terms energy: -174.976995 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -608.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424986 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.001 local terms energy: -166.397379 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.764 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -587.711385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074611 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.002 local terms energy: -147.187514 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.674759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911588 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -152.870431 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -591.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763355 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.605910 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -586.455533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772699 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.831810 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.446011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570278 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -144.006094 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -568.296937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445347 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.002 local terms energy: -155.020685 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -541.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148225 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.006 local terms energy: -138.064822 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -462.039091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351060 (E_RNA) where: Base-Base interactions energy: -344.062 where: short stacking energy: -127.603 Base-Backbone interact. energy: 0.385 local terms energy: -125.673575 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.256 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -609.169746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.249398 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.042 local terms energy: -169.625974 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -607.038172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196073 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.004 local terms energy: -160.904294 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.946059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074437 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.130 local terms energy: -164.951612 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249632 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -151.764426 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -575.811351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005683 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.019 local terms energy: -143.542417 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.376005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822157 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.012475 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -566.019562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293815 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.002 local terms energy: -147.086612 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -551.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885381 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.002 local terms energy: -147.095500 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -45.660 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -554.978787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317300 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.003 local terms energy: -144.215145 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -478.634410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567075 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -122.729 Base-Backbone interact. energy: 0.474 local terms energy: -129.066647 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.430683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602379 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.042 local terms energy: -163.601865 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -595.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235252 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.001 local terms energy: -166.352726 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.869675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953680 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.002 local terms energy: -163.178230 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.150204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301123 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.145395 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.616 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: 252 Temperature: 1.100000 Total energy: -583.660213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784361 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.003 local terms energy: -152.662860 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.556 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -574.319495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718861 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.002 local terms energy: -147.464610 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -571.865056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983357 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.018 local terms energy: -151.982552 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -535.998027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153070 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.005 local terms energy: -129.632665 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -45.506 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -495.809358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.982665 (E_RNA) where: Base-Base interactions energy: -369.220 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.287 local terms energy: -127.476402 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -549.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984386 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.614 local terms energy: -145.649172 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.424603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560483 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.003 local terms energy: -161.490848 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.507651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696614 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.000 local terms energy: -157.749318 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.274408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402937 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -158.650422 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.551 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -580.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847732 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -150.071421 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.986 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -589.936137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306631 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.000 local terms energy: -160.328338 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.242 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -560.408328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504703 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.004 local terms energy: -138.505101 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.429 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -574.006742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148326 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.156 local terms energy: -149.183123 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -489.305416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483646 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.061 local terms energy: -130.158712 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -559.521764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009373 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.005 local terms energy: -149.966943 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -556.766917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290385 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.005 local terms energy: -142.182768 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.254 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.072443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405585 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -176.011 Base-Backbone interact. energy: -0.238 local terms energy: -168.747801 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.062 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -613.590369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.590369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705523 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -171.232160 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.828917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921090 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.405055 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -594.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961392 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.042 local terms energy: -154.521885 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -49.871 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -588.830114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238648 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.123 local terms energy: -162.209146 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -576.272804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940478 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.003 local terms energy: -160.288485 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -50.792 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -565.183087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419247 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.243 local terms energy: -143.050476 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.691 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -502.445187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.445187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.991697 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -135.251 Base-Backbone interact. energy: 2.698 local terms energy: -130.038429 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -566.830057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638056 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.001 local terms energy: -144.632252 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -560.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309807 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.080 local terms energy: -140.466673 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.351737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472095 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.004 local terms energy: -168.794944 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.241336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.241336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449015 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.002 local terms energy: -159.586339 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.299 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: 255 Temperature: 1.000000 Total energy: -593.652279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804648 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.004 local terms energy: -160.137780 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.102 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.985201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348339 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.007 local terms energy: -163.936601 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -588.644329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994456 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.001 local terms energy: -157.589994 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -570.694197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198556 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.004 local terms energy: -147.348202 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.169 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -572.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777649 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.010 local terms energy: -150.161081 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.875 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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -549.354090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734991 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.002 local terms energy: -138.110019 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.455 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -510.087869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660916 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -139.142 Base-Backbone interact. energy: -1.148 local terms energy: -142.749812 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.573 (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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -551.169505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480131 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.005 local terms energy: -131.673690 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -47.028 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.585762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808803 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.240 local terms energy: -162.826079 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.295 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -613.531766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.740327 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -171.725061 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033342 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.002 local terms energy: -158.620083 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.492207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826449 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.044 local terms energy: -153.976074 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -579.472610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927536 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.382537 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -579.173736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432925 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.003 local terms energy: -151.864995 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.882 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -574.136123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301383 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.002 local terms energy: -157.700357 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -566.031874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499461 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -162.309 Base-Backbone interact. energy: 0.481 local terms energy: -144.448818 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.372 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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -546.214576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692132 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.002 local terms energy: -140.052312 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -45.561 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -501.716568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.110563 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.881 local terms energy: -124.718313 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -37.628 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.015484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.232507 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.001 local terms energy: -169.421681 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -52.115 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.971064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113730 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.004 local terms energy: -162.396849 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.605475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705848 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.044 local terms energy: -167.464585 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652033 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.002 local terms energy: -159.504713 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.111 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.351325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781775 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.163 local terms energy: -162.323969 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -573.057711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333978 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.602520 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -566.711912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937595 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.002 local terms energy: -148.667431 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -558.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835315 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.644 local terms energy: -143.040290 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.579 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -555.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348461 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.211 local terms energy: -144.791126 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -476.737316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.737316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434235 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -128.448 Base-Backbone interact. energy: 0.069 local terms energy: -119.522071 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -36.351 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284387 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.542893 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -610.377233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477675 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -169.027395 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -601.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.666568 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.251081 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.477399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854791 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.002 local terms energy: -164.781495 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.705 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -577.530858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077611 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.021 local terms energy: -155.567457 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688432 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.004 local terms energy: -156.502481 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -568.526831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723617 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.002 local terms energy: -148.975790 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -565.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730485 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.003 local terms energy: -162.128174 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -550.054310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791452 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.031 local terms energy: -149.763760 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -470.718683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.291001 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -133.183 Base-Backbone interact. energy: 0.071 local terms energy: -115.560931 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.755071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.755071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929472 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.009 local terms energy: -163.369396 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -609.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.445030 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.289 local terms energy: -173.000990 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.738 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.670609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881396 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.008 local terms energy: -167.648712 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.243241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703735 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.323 local terms energy: -151.947148 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.867 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194839 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.001 local terms energy: -147.055540 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -46.783 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.175817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471474 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.009 local terms energy: -144.027271 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -565.846831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076907 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.001 local terms energy: -135.479135 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -558.267474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780153 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.011 local terms energy: -134.477089 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -545.729631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.729631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.424323 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.096 local terms energy: -146.636452 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -502.023756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.023756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281434 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -143.688 Base-Backbone interact. energy: 4.649 local terms energy: -118.412928 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.839 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787260 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.002 local terms energy: -162.781365 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.444 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.459565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660637 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.001 local terms energy: -163.411013 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -595.192916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658129 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.001 local terms energy: -156.761366 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017524 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.008 local terms energy: -161.109818 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.441 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: 260 Temperature: 1.100000 Total energy: -585.312132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623882 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.041 local terms energy: -151.755718 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -566.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248540 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.252 local terms energy: -142.635577 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.383614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043538 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.023 local terms energy: -147.529187 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -563.649456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.649456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745976 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.002 local terms energy: -151.058645 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.307 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -550.025804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453484 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.027 local terms energy: -148.341486 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -43.581 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -494.401645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942886 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -137.785 Base-Backbone interact. energy: 0.448 local terms energy: -128.956275 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -614.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.358564 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.000 local terms energy: -165.786449 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.358942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529880 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.003 local terms energy: -160.588014 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -596.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779164 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.301945 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -588.503964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.503964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605488 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.001 local terms energy: -152.194016 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -590.893835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175166 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.470 local terms energy: -159.469189 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.004 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -579.693942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911333 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.019 local terms energy: -141.782347 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -50.064 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -549.494732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.494732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218502 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.068 local terms energy: -131.958058 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -547.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798470 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.011 local terms energy: -144.556187 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -559.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474158 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.002 local terms energy: -133.757051 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.367 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -514.238235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.238235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.409892 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.759 local terms energy: -137.565228 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.901 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -613.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481217 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.001 local terms energy: -168.393097 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.618 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980354 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.003 local terms energy: -162.196318 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.689517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846746 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.042 local terms energy: -153.525421 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.510721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017316 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.216 local terms energy: -156.906140 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -584.917010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301240 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.044 local terms energy: -153.701899 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.016 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.570776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883565 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.042 local terms energy: -147.304747 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.325 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: 262 Temperature: 1.200000 Total energy: -557.706509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211090 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.181 local terms energy: -144.214442 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.221829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544321 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.011 local terms energy: -144.938101 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -557.440980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842205 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.042 local terms energy: -148.457029 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -508.884224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177375 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.043 local terms energy: -126.154228 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.808 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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.530280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556052 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.001 local terms energy: -159.489755 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.131 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -596.871299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205965 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.042 local terms energy: -160.173632 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.859402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915700 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.042 local terms energy: -166.069289 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974701 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.002 local terms energy: -154.171129 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -578.221535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361975 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.001 local terms energy: -158.600677 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -576.381587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447163 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.003 local terms energy: -155.971355 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -558.483698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654884 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.221 local terms energy: -150.783403 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -560.044726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402815 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.002 local terms energy: -150.232482 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.819836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376865 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.003 local terms energy: -148.940214 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -512.288482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.000731 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.419 local terms energy: -128.985716 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.162 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -614.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106931 (E_RNA) where: Base-Base interactions energy: -448.906 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.000 local terms energy: -166.200926 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.806 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.399368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483514 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.003 local terms energy: -153.799637 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.890 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.835391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893997 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.000 local terms energy: -160.416012 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.420 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -587.733127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833008 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.017 local terms energy: -157.540000 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641020 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.245 local terms energy: -147.251985 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -587.471763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.471763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030315 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -155.061874 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.503722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929466 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.042 local terms energy: -134.467049 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -563.829019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044198 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.006 local terms energy: -145.190058 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -549.371009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024128 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.629414 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.729446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022543 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.388 local terms energy: -108.451580 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.293 (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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.499899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.713719 (E_RNA) where: Base-Base interactions energy: -450.397 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.000 local terms energy: -164.316347 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922074 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.001 local terms energy: -170.115268 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -593.751527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917677 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.004 local terms energy: -157.783344 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -585.070179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360041 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.003 local terms energy: -140.399510 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.972598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190947 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.045 local terms energy: -155.194716 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -583.289954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379680 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.991718 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.153414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635524 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.002 local terms energy: -154.044484 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -558.918985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358641 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.008 local terms energy: -134.200732 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.099 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -547.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697044 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.003 local terms energy: -133.217028 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.961 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -479.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684747 (E_RNA) where: Base-Base interactions energy: -355.708 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.164 local terms energy: -124.812975 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -609.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057375 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -169.539179 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -50.496 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -604.918342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034983 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.062840 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.395 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.507610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722118 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.002 local terms energy: -159.213505 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505302 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.004 local terms energy: -159.754547 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.976825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145302 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.003 local terms energy: -157.083396 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.010791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270710 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.003 local terms energy: -143.949374 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -565.886988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986492 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.004 local terms energy: -140.158392 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -545.302871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745706 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.000 local terms energy: -138.141384 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -549.671880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054013 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.132 local terms energy: -140.973350 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -488.367929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993594 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.293 local terms energy: -128.859181 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.699244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806762 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -165.065220 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.557235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755038 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.002 local terms energy: -158.345970 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.317 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: 267 Temperature: 1.000000 Total energy: -597.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274813 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -161.500334 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.603 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: 267 Temperature: 1.050000 Total energy: -598.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340672 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.004 local terms energy: -158.397504 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -569.954335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345795 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -155.334 Base-Backbone interact. energy: 0.123 local terms energy: -153.941464 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -585.530199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210889 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.002 local terms energy: -159.913052 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.673 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.348300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.547251 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.003 local terms energy: -146.662823 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -549.680386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238181 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.003 local terms energy: -139.102086 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -551.902622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183702 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.011 local terms energy: -145.312862 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -45.494 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -519.579003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.107562 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.305 local terms energy: -122.236851 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.980577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092865 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.002 local terms energy: -163.619597 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -603.715236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981342 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -167.191577 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.866 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -601.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418573 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.375291 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948851 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.000 local terms energy: -157.266616 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.888514 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.054 local terms energy: -153.560351 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -568.849750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178701 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.004 local terms energy: -145.791566 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -553.231854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689150 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.002 local terms energy: -143.950848 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.732 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -568.435576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689479 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.167 local terms energy: -148.922255 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.166 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -565.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837199 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.001 local terms energy: -143.610203 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -551.022993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452439 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.174 local terms energy: -135.555639 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -47.706 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -609.431897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542024 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.502386 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -51.553 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476601 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.001 local terms energy: -160.116479 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -603.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214772 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -156.551677 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.778554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152501 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.042 local terms energy: -162.130853 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.641190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904784 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.264 local terms energy: -159.869110 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.726752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231395 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.004 local terms energy: -153.339469 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443808 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -159.126 Base-Backbone interact. energy: 0.351 local terms energy: -140.883472 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -557.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658807 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.242 local terms energy: -152.117632 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -560.972476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088268 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.240 local terms energy: -145.312845 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -48.526 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -551.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925215 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.002 local terms energy: -137.955070 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.766362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828666 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.003 local terms energy: -171.391247 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -613.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220601 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.911428 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.527897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642198 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.001 local terms energy: -165.864461 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -592.636987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738920 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.005 local terms energy: -150.859610 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.387531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783052 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.003 local terms energy: -150.460493 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -561.492859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833915 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.002 local terms energy: -141.799552 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -45.971 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -560.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185267 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.004 local terms energy: -158.031754 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -562.530254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762180 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.769328 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -550.055167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724626 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -136.883859 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.362 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -552.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.332049 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.004 local terms energy: -145.736845 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.950074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.083795 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.238 local terms energy: -166.304063 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.848975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029422 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.015 local terms energy: -159.235773 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -593.153455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365884 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.043 local terms energy: -157.821703 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.927243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302857 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.003 local terms energy: -160.353276 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975724 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.007 local terms energy: -161.431099 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.282 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.675218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456638 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.011 local terms energy: -158.653735 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.750 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -558.862542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568446 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.045 local terms energy: -151.450152 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -561.037002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122484 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.123 local terms energy: -149.511812 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -545.998020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502471 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.005 local terms energy: -142.218064 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -564.946692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734605 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.010 local terms energy: -143.809317 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -604.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538963 (E_RNA) where: Base-Base interactions energy: -454.179 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.004 local terms energy: -152.550351 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.854941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877166 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -167.595920 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -594.253441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436679 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -157.254593 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -595.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063423 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.005 local terms energy: -163.182189 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.112 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958311 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.007 local terms energy: -160.742306 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.045804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461598 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.011 local terms energy: -157.364034 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -562.559885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017055 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.293 local terms energy: -137.113492 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -49.130 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -550.473572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907298 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.007 local terms energy: -132.542743 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -570.436445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697485 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.332 local terms energy: -146.994458 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.151 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -549.823628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348199 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.001 local terms energy: -147.731027 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -49.469 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -612.896090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.042940 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.000 local terms energy: -163.052979 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.772 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.873010 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.003 local terms energy: -160.321581 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.906214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061017 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.008 local terms energy: -159.905470 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.236 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -593.997777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142180 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.552663 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.446 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -588.641024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731486 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.042 local terms energy: -154.620943 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -565.599417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754887 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.043 local terms energy: -147.173346 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.231 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -565.810910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321169 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.013 local terms energy: -156.183903 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -561.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263200 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.024 local terms energy: -145.927258 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.831 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -548.049374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.049374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569204 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.010 local terms energy: -147.012815 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.223 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -562.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427813 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.007 local terms energy: -149.098076 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.979710 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.124 local terms energy: -159.602290 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.532 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -601.778873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019227 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.001 local terms energy: -160.400370 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -596.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850897 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.128 local terms energy: -159.670615 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.699752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022477 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.006 local terms energy: -152.340669 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699785 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.151 local terms energy: -156.488529 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.649 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -583.180580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422984 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.001 local terms energy: -162.525634 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -556.199694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428830 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.002 local terms energy: -144.057574 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -551.847205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.847205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993893 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.130 local terms energy: -133.127933 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -556.789357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022936 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.000 local terms energy: -147.475086 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -45.280 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -557.691425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658476 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.786 local terms energy: -145.924095 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.042697 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.002 local terms energy: -170.555998 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -52.255 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -609.380490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.380490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598090 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.164617 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -588.958698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291208 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.157441 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -583.353816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742937 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.014 local terms energy: -145.329346 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -573.834624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146781 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.029 local terms energy: -151.527960 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -578.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830290 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.004 local terms energy: -148.422303 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -569.071570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499504 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.000 local terms energy: -148.684063 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -576.051618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452533 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.000 local terms energy: -156.811076 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -541.671104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943646 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.018 local terms energy: -137.218644 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -559.242428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822285 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.168 local terms energy: -148.604867 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716619 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.448889 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.076 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.437612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032434 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.357759 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.342206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688431 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.178606 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.110 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -583.307144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346736 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -148.375499 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -577.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364018 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.043 local terms energy: -153.076630 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.272 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -561.958475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360355 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.044 local terms energy: -140.337510 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -572.803656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270210 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.412 local terms energy: -147.170895 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -49.584 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -553.640391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401273 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.410 local terms energy: -137.324502 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.136 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -551.391895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791340 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -130.191251 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.302 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -540.159914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610363 (E_RNA) where: Base-Base interactions energy: -403.267 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.002 local terms energy: -137.340864 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.295366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707018 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -164.671960 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -52.663 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -613.419995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.419995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561648 (E_RNA) where: Base-Base interactions energy: -457.270 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.004 local terms energy: -156.287430 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -592.597687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782616 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.003 local terms energy: -158.101978 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.928 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506630 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.000 local terms energy: -146.838748 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.273434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613965 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.157 local terms energy: -154.497062 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -571.901109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443337 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.011 local terms energy: -151.154350 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -578.421526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791804 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.293 local terms energy: -163.789783 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -562.467621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860022 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.000 local terms energy: -153.282933 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -541.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841163 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.007 local terms energy: -125.005350 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.811 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: 277 Temperature: 1.350000 Total energy: -543.944459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221572 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.006 local terms energy: -139.378639 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 1.277 (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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -610.337789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580442 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.000 local terms energy: -166.168078 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.708267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779635 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.291 local terms energy: -158.636671 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -603.266455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.527897 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.003 local terms energy: -167.626753 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -583.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685457 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.586 local terms energy: -151.526487 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -576.939946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164630 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -150.929547 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482160 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -140.932114 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.449 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -560.619327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323684 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.020 local terms energy: -143.783594 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -48.999 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -569.533125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762813 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.004 local terms energy: -146.113772 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.244939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.244939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703940 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -155.267 Base-Backbone interact. energy: 0.092 local terms energy: -137.992878 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -538.530410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659735 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.008 local terms energy: -129.101934 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -47.913 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972680 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.057 local terms energy: -166.813325 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.472 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -609.510670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633911 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.670251 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.119779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347969 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.002 local terms energy: -163.214280 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.581 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876853 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -169.211 Base-Backbone interact. energy: 0.971 local terms energy: -156.803281 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.432710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726064 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.125 local terms energy: -143.596463 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -569.563614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246423 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.020 local terms energy: -142.448051 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.651 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.643292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992687 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.449 local terms energy: -144.633156 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -560.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629435 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.008 local terms energy: -160.861114 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -558.895805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365557 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.001 local terms energy: -138.594170 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -533.296686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517628 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -150.508 Base-Backbone interact. energy: 2.935 local terms energy: -139.026958 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.593116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706383 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.122 local terms energy: -165.453392 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -595.591527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777817 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.006 local terms energy: -166.447434 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.365411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732748 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.004 local terms energy: -157.487838 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578505 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.584299 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.339837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522859 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.001 local terms energy: -158.619750 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.296 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -566.711953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829014 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.007 local terms energy: -146.693340 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -564.582366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938092 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.045 local terms energy: -145.912734 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -549.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.428248 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.006 local terms energy: -141.451836 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -562.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074409 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.789 local terms energy: -148.810237 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 1.121 (S_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: 280 Temperature: 1.350000 Total energy: -535.525329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675342 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.001 local terms energy: -131.262801 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -45.789 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -615.871696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.871696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083972 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -173.227949 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.395604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718749 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.002 local terms energy: -162.888568 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.428 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240898 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.015 local terms energy: -158.716791 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.179506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232896 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.124 local terms energy: -151.116334 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -575.325195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.491357 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -141.040620 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516425 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.005 local terms energy: -151.295446 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.723558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797299 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -149.321982 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -558.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802029 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.013 local terms energy: -146.675076 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -46.143 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -558.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652278 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.042 local terms energy: -145.188207 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -537.597222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.597222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.312268 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.610 local terms energy: -134.287825 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -612.182919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.407688 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.004 local terms energy: -163.799489 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128667 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.004 local terms energy: -161.935725 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.308 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.281771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532758 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.004 local terms energy: -157.023408 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.168836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413411 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.015 local terms energy: -150.203552 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -574.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491073 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.006 local terms energy: -147.832060 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -579.251567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492006 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.008 local terms energy: -154.366295 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -563.360268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599319 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.004 local terms energy: -144.251298 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -550.630887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121873 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.015 local terms energy: -132.841095 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -547.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672946 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.004 local terms energy: -138.848168 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -543.374252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945345 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.001 local terms energy: -138.430164 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.070 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.729282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.729282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004060 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.006 local terms energy: -168.184467 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.901 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.432184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506042 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -171.483218 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -603.435318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592007 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.004 local terms energy: -161.835362 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -577.775816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913929 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.008 local terms energy: -154.733971 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352931 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.167 local terms energy: -156.059766 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -50.780 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -571.809355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116538 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.271 local terms energy: -144.999890 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019305 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.243 local terms energy: -148.903261 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.589 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: 283 Temperature: 1.250000 Total energy: -552.614635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484312 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -143.985067 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.986 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -551.696391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824857 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -151.142 Base-Backbone interact. energy: 0.617 local terms energy: -150.737389 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -48.307 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -545.134871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.361618 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.006 local terms energy: -138.567702 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -618.274955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.274955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436749 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.575 local terms energy: -170.267777 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.692 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.196504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341175 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.010 local terms energy: -160.318733 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -588.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225969 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.002 local terms energy: -160.953000 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -598.413208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505361 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.212 local terms energy: -164.209961 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.364 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.199436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364206 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.130 local terms energy: -139.156788 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -572.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181620 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.031 local terms energy: -149.128265 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.366481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736324 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.008 local terms energy: -146.703090 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -564.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562205 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -149.719382 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -551.234745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524050 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.046 local terms energy: -141.400620 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -553.968042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693443 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.002 local terms energy: -142.509402 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -608.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.822584 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -166.511417 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -598.974688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335905 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.008 local terms energy: -164.138918 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.088080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415429 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.004 local terms energy: -160.280296 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -595.651347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887807 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.045 local terms energy: -161.867455 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.838602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520500 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.025 local terms energy: -153.350240 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -573.114652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201791 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.002 local terms energy: -142.078242 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780416 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.000 local terms energy: -150.441354 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.246 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -563.259400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706415 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.042 local terms energy: -151.950079 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -556.015099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285032 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.003 local terms energy: -140.947327 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -543.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464669 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.005 local terms energy: -140.162907 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.668 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -604.263385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688794 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.008 local terms energy: -160.706340 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -46.619 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: 286 Temperature: 0.950000 Total energy: -589.565851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738489 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.027 local terms energy: -156.400417 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.917834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425061 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.002 local terms energy: -161.039217 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -589.002683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577383 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.002 local terms energy: -160.897034 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.526726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067747 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -158.045137 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.581833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756978 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.017 local terms energy: -144.591977 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -574.806173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468877 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.156 local terms energy: -156.112236 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -556.715426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205599 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -155.798 Base-Backbone interact. energy: 0.086 local terms energy: -145.989974 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.418376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682456 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.004 local terms energy: -136.429779 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -537.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302708 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.015 local terms energy: -130.723021 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.315775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701900 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.283 local terms energy: -167.617391 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.712 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.169037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392677 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.004 local terms energy: -166.329821 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.281618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440772 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.042 local terms energy: -159.813678 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.544 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.328160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663024 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.015 local terms energy: -144.747138 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.928 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: 287 Temperature: 1.100000 Total energy: -587.750001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877943 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.000 local terms energy: -149.715974 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -575.865170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226806 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -149.674012 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -565.286519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477017 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -161.510 Base-Backbone interact. energy: 0.370 local terms energy: -135.084390 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.987 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -561.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511483 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.010 local terms energy: -145.742132 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -548.595687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159234 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.028 local terms energy: -138.011975 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -556.443469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413454 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.004 local terms energy: -148.716965 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -614.515140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.515140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701320 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.001 local terms energy: -165.922199 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.602372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818808 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.003 local terms energy: -165.216485 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -599.836695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077675 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.000 local terms energy: -161.071021 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -571.207144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379975 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.002 local terms energy: -150.898208 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847527 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -163.400 Base-Backbone interact. energy: 0.080 local terms energy: -154.047005 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -563.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598438 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -162.281 Base-Backbone interact. energy: 0.481 local terms energy: -143.198531 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -561.083276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696750 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.001 local terms energy: -146.401517 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -557.442383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524978 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -154.971 Base-Backbone interact. energy: 0.378 local terms energy: -153.681419 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -551.395102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782931 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.006 local terms energy: -137.950208 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -546.337957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099635 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.007 local terms energy: -140.379356 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -612.112143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.112143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510646 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.004 local terms energy: -168.627196 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.575 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -608.522831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917905 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.164 local terms energy: -160.543573 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.460098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634774 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.000 local terms energy: -163.487952 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -594.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740845 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -155.794627 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.583 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.589996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742458 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.210 local terms energy: -145.272273 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -564.557480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787619 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.281 local terms energy: -145.919781 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -564.306738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729913 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.291 local terms energy: -153.603818 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -564.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809696 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.218 local terms energy: -147.987747 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -555.436184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995119 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.143 local terms energy: -148.358947 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -542.396993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.918372 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.052 local terms energy: -141.278205 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.591774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.786777 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.003 local terms energy: -166.942988 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -607.017670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184878 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.042 local terms energy: -162.091009 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -601.837638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194660 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.297 local terms energy: -162.671598 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.357 (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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.084061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543131 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.133 local terms energy: -163.324753 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -578.632303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706935 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.002 local terms energy: -141.295659 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -577.295956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636772 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.281 local terms energy: -159.989227 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.422891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683101 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -148.296259 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -566.119547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273426 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.001 local terms energy: -139.782090 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -551.450866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.450866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757184 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.018 local terms energy: -142.170673 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -555.231065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005451 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.001 local terms energy: -149.182443 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.654408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853216 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.123 local terms energy: -168.835208 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.521 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: 291 Temperature: 0.950000 Total energy: -611.388094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.388094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.625565 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.010 local terms energy: -170.570490 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -594.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.867481 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.002 local terms energy: -156.978084 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -595.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409197 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.160 local terms energy: -157.423949 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -49.620 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723257 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.004 local terms energy: -150.960720 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -578.490004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630913 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.953540 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -571.625167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788825 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.198 local terms energy: -151.876956 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -574.471660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877622 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.168 local terms energy: -152.304150 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -542.670076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.816338 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.001 local terms energy: -141.087826 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.642 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -545.242333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297698 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.587 local terms energy: -134.741089 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -45.610 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.584166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703957 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.042 local terms energy: -167.703818 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.825 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -606.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262278 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.009 local terms energy: -169.639571 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.126 (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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -588.545497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608449 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -150.510673 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.815 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931325 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.004 local terms energy: -158.287691 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.185 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.809578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091154 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -159.790 Base-Backbone interact. energy: 0.532 local terms energy: -157.066422 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -570.688121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164238 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -135.266521 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -571.035199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456272 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.038 local terms energy: -148.782084 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -554.284456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700724 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.035 local terms energy: -147.428112 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -543.420859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.716220 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.217 local terms energy: -137.245775 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -538.109384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563090 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.045 local terms energy: -129.259879 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.448 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -607.309230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405536 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.000 local terms energy: -166.435559 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.194150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266782 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.037892 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.259 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: 293 Temperature: 1.000000 Total energy: -598.779651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923197 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.165 local terms energy: -160.061806 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305515 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.004 local terms energy: -157.866080 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -585.020383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400425 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.002 local terms energy: -155.404158 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -570.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889591 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.002 local terms energy: -149.206163 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.478788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795551 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.173 local terms energy: -151.495578 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -555.859354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000209 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.001 local terms energy: -144.546077 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -48.055 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -546.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512584 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -156.102 Base-Backbone interact. energy: 0.092 local terms energy: -138.028593 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -48.685 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -535.546908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.997274 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.010 local terms energy: -146.403089 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.975 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610382 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.000 local terms energy: -174.582533 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -595.257950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.257950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598845 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.002 local terms energy: -160.736098 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -594.493717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823948 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.003 local terms energy: -160.555026 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -606.166671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575939 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.000 local terms energy: -166.389846 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.036 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -579.539688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569744 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.000 local terms energy: -151.290290 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932780 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.595417 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -568.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450706 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.002 local terms energy: -144.527625 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -562.354776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006515 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.002 local terms energy: -143.677714 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -46.557 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -542.911228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202742 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.001 local terms energy: -134.752120 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.299 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -528.423024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.423024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.002192 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -148.679 Base-Backbone interact. energy: 1.662 local terms energy: -137.889478 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.579 (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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.911698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147866 (E_RNA) where: Base-Base interactions energy: -454.282 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.001 local terms energy: -154.864443 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.358 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -596.750373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828155 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.002 local terms energy: -165.690639 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.251 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -585.354420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565273 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.043 local terms energy: -144.612341 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988723 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.002 local terms energy: -152.570063 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583997 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.142608 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -565.276548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388732 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.003 local terms energy: -140.530128 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -572.536493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757990 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -152.142094 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -552.697531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446045 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.004 local terms energy: -138.656984 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.879412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261004 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.124 local terms energy: -149.515299 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -538.687775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121948 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.296 local terms energy: -139.254536 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865791 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.000 local terms energy: -167.763144 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -598.234468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.234468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442938 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.006 local terms energy: -160.018122 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -594.785880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118496 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.003 local terms energy: -158.761889 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.333 (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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -582.013853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051115 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.004 local terms energy: -147.044401 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027009 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.005 local terms energy: -165.286663 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -575.647066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323316 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.017 local terms energy: -151.118308 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -569.356532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.356532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491174 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.002 local terms energy: -151.991944 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -550.632167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960922 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.082 local terms energy: -144.022735 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -539.568200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.986639 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.197 local terms energy: -141.316443 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -542.691224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399942 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -149.311 Base-Backbone interact. energy: 6.086 local terms energy: -148.316940 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463654 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.280 local terms energy: -168.656029 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -52.387 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -590.529285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777325 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.126 local terms energy: -157.558823 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -593.537443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751486 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.003 local terms energy: -158.728304 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.366 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446740 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.055100 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.374598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462026 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.157 local terms energy: -144.814361 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.958 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -581.887055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136287 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.810724 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.651944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804023 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.003 local terms energy: -148.887575 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -558.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446774 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.020 local terms energy: -154.378840 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -549.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360184 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.157 local terms energy: -138.721294 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -536.730482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.730482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.928509 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -153.116 Base-Backbone interact. energy: 3.950 local terms energy: -135.837406 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -601.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787559 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.638517 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -601.218531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446261 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.041 local terms energy: -154.415957 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706837 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -160.599325 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.711 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -604.509828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.509828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608818 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.005 local terms energy: -161.830651 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -573.389053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.389053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633649 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.000 local terms energy: -142.233399 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.156789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630281 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.160 local terms energy: -153.762172 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -576.421394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782965 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.056 local terms energy: -151.786529 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -49.617 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247343 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -164.008 Base-Backbone interact. energy: 0.568 local terms energy: -145.337994 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -554.013052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186657 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.123 local terms energy: -154.194254 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -46.829 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -536.953422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147113 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.015 local terms energy: -142.301112 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.042696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.042696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.145231 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.015 local terms energy: -163.517956 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.131 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -597.044086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410342 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.033 local terms energy: -162.457777 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.046854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300288 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.002 local terms energy: -158.174759 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.794 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -583.790732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070993 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.014 local terms energy: -155.707758 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.479219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108851 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.004 local terms energy: -158.646949 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.893 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -569.301079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736591 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.003 local terms energy: -154.111496 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.459 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.507634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966223 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.002 local terms energy: -154.078820 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447598 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.001 local terms energy: -137.923046 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -556.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268769 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.017 local terms energy: -146.900658 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -554.285801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523662 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.194 local terms energy: -137.228800 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -607.843707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474811 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.001 local terms energy: -161.969287 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.659547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695362 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.007 local terms energy: -156.061146 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -51.106 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: 300 Temperature: 1.000000 Total energy: -587.601651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854514 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.043 local terms energy: -162.903208 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -590.045073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413564 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.001 local terms energy: -154.168681 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.011800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.011800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161480 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.000 local terms energy: -156.083622 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.263 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -577.729305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957794 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.000 local terms energy: -155.341581 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -561.310295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676783 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.003 local terms energy: -141.680247 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470811 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.002 local terms energy: -137.860284 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -48.480 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -554.780304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475060 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.001 local terms energy: -136.824122 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -543.486864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.486864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713250 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.022 local terms energy: -141.453761 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -610.147195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252538 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.490 local terms energy: -167.500278 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.066936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491041 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.238 local terms energy: -160.445198 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.122341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315455 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.004 local terms energy: -149.438475 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.076112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613653 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.363 local terms energy: -155.488036 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -588.987020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271728 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.003 local terms energy: -147.057095 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.082743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.293396 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.001 local terms energy: -150.757003 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -559.831109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.831109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050711 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.005 local terms energy: -141.311580 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059469 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -162.957 Base-Backbone interact. energy: 3.111 local terms energy: -147.493379 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -548.409663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642876 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.428 local terms energy: -135.834018 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -547.184619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560091 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.029 local terms energy: -139.534985 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -610.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910456 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.002 local terms energy: -163.481178 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.063829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.063829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206575 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.006 local terms energy: -159.910231 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.300620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466814 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.000 local terms energy: -160.034685 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -573.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002794 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.003 local terms energy: -140.420084 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -591.272078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481068 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -148.278531 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -51.724 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -587.278601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744017 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.041 local terms energy: -157.056802 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -555.709724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.709724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953318 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.026 local terms energy: -144.913314 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -44.506 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: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.026823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199112 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.004 local terms energy: -142.319829 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -559.396689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.396689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008016 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.001 local terms energy: -145.868011 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -537.558312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664942 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.014 local terms energy: -134.338047 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -45.181 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.432473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533958 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.833748 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -606.094612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151977 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.004 local terms energy: -164.639991 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -48.729 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -604.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404385 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.011 local terms energy: -166.160894 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -594.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819877 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.122 local terms energy: -157.771996 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -573.800048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888445 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.002 local terms energy: -145.940976 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.694 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -594.184788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226449 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -164.180 Base-Backbone interact. energy: 0.323 local terms energy: -162.652244 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -577.803281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205931 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -148.395306 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.642 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: 303 Temperature: 1.250000 Total energy: -555.053516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572816 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.133 local terms energy: -149.683201 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -560.918269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233838 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.041 local terms energy: -149.228980 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -542.360543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.990619 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.001 local terms energy: -137.030195 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -47.548 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -605.058705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367467 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.002 local terms energy: -159.856279 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -599.945772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060953 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.002 local terms energy: -159.325034 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.611021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107324 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.335 local terms energy: -168.268208 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876453 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.003 local terms energy: -161.701055 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.801 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -573.351556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703706 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.008 local terms energy: -150.057954 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.811386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285772 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.006 local terms energy: -153.578897 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355215 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.029 local terms energy: -151.956265 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.074 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -564.656138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811348 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.021 local terms energy: -137.425327 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -546.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797507 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.002 local terms energy: -143.955070 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.476 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -547.831824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437431 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.644 local terms energy: -140.330334 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.269693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395307 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -177.985 Base-Backbone interact. energy: -0.003 local terms energy: -162.805318 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -598.442093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019369 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.004 local terms energy: -158.154385 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078321 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.004 local terms energy: -163.628519 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771584 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.213 local terms energy: -155.606834 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068995 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.575 local terms energy: -154.512224 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -576.849541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.849541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231410 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.001 local terms energy: -147.811788 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -560.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872324 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.286 local terms energy: -141.506813 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -567.785935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879982 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -143.615320 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -560.563718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049795 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.157 local terms energy: -146.544778 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -551.646902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251875 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.022 local terms energy: -145.731028 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -604.168686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551946 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.000 local terms energy: -160.570500 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.679 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.701543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.913159 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.003 local terms energy: -159.211730 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.367555 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.001 local terms energy: -165.043453 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.844 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -589.999297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365292 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.041 local terms energy: -159.448064 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.919619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345115 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.197 local terms energy: -156.005752 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -577.055926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905431 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.002 local terms energy: -154.364193 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -572.359978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821628 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.045 local terms energy: -145.226458 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -569.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450884 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.165 local terms energy: -140.254802 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -548.977859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211123 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.028 local terms energy: -128.597283 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -548.368105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137912 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.239 local terms energy: -144.451006 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.117010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223888 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.021 local terms energy: -161.847016 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -589.596962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717620 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.000 local terms energy: -143.131276 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -48.819 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.063057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258683 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.002 local terms energy: -162.365899 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.128614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189476 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -149.413298 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -592.638874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783524 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.000 local terms energy: -159.152679 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.722 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -575.067097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354437 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.002 local terms energy: -155.339769 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128610 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.002 local terms energy: -144.385205 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -558.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493246 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.000 local terms energy: -137.138711 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.400 (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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -570.476604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970671 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.000 local terms energy: -147.450936 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -532.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403661 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.034 local terms energy: -131.861274 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.814 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: 308 Temperature: 0.900000 Total energy: -601.568472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112179 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.005 local terms energy: -158.972531 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.974 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.723749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998034 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.042 local terms energy: -163.922785 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.482510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727408 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.278843 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -52.363 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: 308 Temperature: 1.050000 Total energy: -589.929446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956098 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.122 local terms energy: -153.153623 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.385196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805835 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.315 local terms energy: -154.061262 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.590 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.919872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394853 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.000 local terms energy: -161.403337 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -562.448850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871461 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.122 local terms energy: -145.327266 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -560.187811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749157 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.015 local terms energy: -134.820344 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -532.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862517 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.286 local terms energy: -130.980951 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -545.954611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401629 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.002 local terms energy: -134.575002 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.357 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.169703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891796 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.375814 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.861174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907276 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.217 local terms energy: -156.378208 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.656 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: 309 Temperature: 1.000000 Total energy: -599.864072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007828 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.000 local terms energy: -165.787397 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.778679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025355 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.004 local terms energy: -157.211815 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.215 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: 309 Temperature: 1.100000 Total energy: -598.351328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702642 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.002 local terms energy: -162.693340 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -580.623582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753060 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.043 local terms energy: -153.853291 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -50.790 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: 309 Temperature: 1.200000 Total energy: -583.667456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.667456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926739 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.001 local terms energy: -154.405257 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -557.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362230 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.450 local terms energy: -138.960129 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -576.190451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613236 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.239 local terms energy: -153.088129 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -549.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.644356 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.001 local terms energy: -146.728852 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.433774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473467 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.041 local terms energy: -166.217289 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.880509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880509 (E_RNA) where: Base-Base interactions energy: -441.855 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.024263 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.344 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.235064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719107 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.003 local terms energy: -157.567507 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -598.598801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759843 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.006 local terms energy: -169.855900 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.743 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: 310 Temperature: 1.100000 Total energy: -586.015997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226134 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -148.413469 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.210 (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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -592.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199873 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.001 local terms energy: -162.162868 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -547.507760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974179 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.034 local terms energy: -145.770680 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -566.146194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924141 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.215 local terms energy: -148.490294 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -568.562545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701733 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.159 local terms energy: -147.222826 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.058 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -541.365543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099714 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.002 local terms energy: -142.305662 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.550823 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.002 local terms energy: -167.812750 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201833 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.041 local terms energy: -163.294055 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.592658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707516 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -159.537958 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.765295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886820 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.002 local terms energy: -161.570836 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -588.328957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638154 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.380512 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -52.567 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -583.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708595 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.002 local terms energy: -161.667777 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -553.733457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949690 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -155.920 Base-Backbone interact. energy: 1.921 local terms energy: -151.046984 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -557.101701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420302 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -155.158 Base-Backbone interact. energy: 0.062 local terms energy: -145.925348 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.136 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.889900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131451 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.001 local terms energy: -141.413234 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -558.183212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551691 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -161.613 Base-Backbone interact. energy: 0.062 local terms energy: -155.970941 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.916 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.106159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.290625 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.003 local terms energy: -166.600863 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.566083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612714 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.329130 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.633809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087122 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -164.888 Base-Backbone interact. energy: 0.392 local terms energy: -168.882582 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.841 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.009234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425462 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.000 local terms energy: -152.887095 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -580.054644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364308 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.008 local terms energy: -159.869152 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -581.489669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760932 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.472707 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.090847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323946 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -145.197213 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -549.058581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307370 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.004 local terms energy: -138.717711 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -554.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161570 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.446 local terms energy: -142.950363 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.280 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -540.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046006 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.007 local terms energy: -134.342992 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -50.261 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513850 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.457 local terms energy: -166.489779 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.703213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.703213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814187 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.000 local terms energy: -168.402319 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -53.244 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -606.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197028 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.001 local terms energy: -168.322488 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.234 (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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.394930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565398 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.007 local terms energy: -157.556676 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -580.966427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026726 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -148.184014 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.254658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548845 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.847121 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -571.517377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850367 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.003 local terms energy: -144.407181 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -570.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622929 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.158 local terms energy: -154.686557 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -545.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905753 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.276 local terms energy: -136.972184 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -547.465954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888236 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.006 local terms energy: -142.865669 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.980016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.095149 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.002 local terms energy: -165.568649 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.553869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832552 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.528 local terms energy: -159.578154 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070805 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -163.984 Base-Backbone interact. energy: 0.972 local terms energy: -172.312981 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -586.487074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863503 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.250 local terms energy: -153.318254 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.011406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296527 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.002 local terms energy: -151.244240 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.002827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262358 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.001 local terms energy: -151.623052 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.759869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144950 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.427354 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -577.112298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391757 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.007 local terms energy: -157.452324 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -557.547829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367228 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.001 local terms energy: -139.018106 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -546.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351197 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -154.398 Base-Backbone interact. energy: 0.792 local terms energy: -136.724215 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -48.796 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -610.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746501 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.239 local terms energy: -169.180340 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -609.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370030 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.002 local terms energy: -166.990337 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -52.744 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: 315 Temperature: 1.000000 Total energy: -586.175293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268570 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.281 local terms energy: -154.136343 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564113 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -166.192 Base-Backbone interact. energy: 1.463 local terms energy: -152.048557 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -585.355858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777482 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -154.418032 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.724262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887409 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.009 local terms energy: -155.010099 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -575.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373007 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.157 local terms energy: -154.482821 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.883 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019628 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -158.243 Base-Backbone interact. energy: 0.519 local terms energy: -140.776577 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -558.452464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623068 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.167 local terms energy: -142.072974 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.042 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -550.583965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295013 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.002 local terms energy: -135.485941 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -617.361483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.361483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.564562 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.162 local terms energy: -164.551399 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -611.678564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742900 (E_RNA) where: Base-Base interactions energy: -447.426 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.004 local terms energy: -164.371866 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -591.106753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715913 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.292 local terms energy: -163.965970 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.294 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578936 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.414 local terms energy: -160.328358 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770799 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.004 local terms energy: -161.595711 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.607 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.840025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279497 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.042 local terms energy: -145.572909 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -557.793989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898737 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.167 local terms energy: -140.969490 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -45.051 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -557.053221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237159 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.003 local terms energy: -140.690594 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -530.463777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.874803 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.309 local terms energy: -139.021995 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -48.158 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -534.729510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.729510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918641 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.001 local terms energy: -133.985296 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.068725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.162383 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.002 local terms energy: -177.140993 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.840 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.060037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550671 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -170.088 Base-Backbone interact. energy: 1.072 local terms energy: -157.068932 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -594.942923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165525 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.156 local terms energy: -154.420932 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -617.237657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.473162 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.000 local terms energy: -167.865176 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -581.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389379 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.004 local terms energy: -152.924319 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.162657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573882 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.020 local terms energy: -154.473196 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -575.781065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122999 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.004 local terms energy: -154.834030 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -558.553901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855789 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.000 local terms energy: -149.126741 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -540.130672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732034 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.168 local terms energy: -134.313878 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -540.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383621 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.518 local terms energy: -139.973653 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -614.682882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.682882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832004 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.000 local terms energy: -172.018561 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.939499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128426 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.002 local terms energy: -160.666705 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.848 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -601.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740616 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.000 local terms energy: -158.788678 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.869 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -592.934257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050369 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -158.083461 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.053093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468445 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.007 local terms energy: -152.931620 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.943913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033701 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.011 local terms energy: -150.742596 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -561.555524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100616 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -139.759032 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -46.676 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -546.673539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958043 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.126 local terms energy: -132.718626 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.739 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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -541.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893522 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.163 local terms energy: -125.051671 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -538.009308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135400 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.005 local terms energy: -136.156696 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -613.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361543 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.001 local terms energy: -167.676086 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -614.216636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.216636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267114 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.004 local terms energy: -166.981498 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.054 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539117 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.000 local terms energy: -158.895222 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -594.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617421 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.002 local terms energy: -160.475413 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.022393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194012 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.000 local terms energy: -163.228566 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -575.769083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067217 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.319 local terms energy: -155.705950 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.700668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067923 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.004 local terms energy: -144.397831 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -548.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819548 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.002 local terms energy: -139.701596 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -539.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659529 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.001 local terms energy: -143.988649 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.425 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -552.326547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003712 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.125 local terms energy: -142.192569 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.227 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.606094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671011 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.002 local terms energy: -163.897917 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.369 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.547787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813396 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.280 local terms energy: -169.183804 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -604.722751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899702 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.011 local terms energy: -168.421230 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -582.615187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897800 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.002 local terms energy: -153.739935 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -583.179235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242334 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.015091 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -581.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978484 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.001 local terms energy: -150.965697 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -561.806918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089293 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.005 local terms energy: -134.343700 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -45.442 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.910178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.910178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463985 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.240 local terms energy: -151.469400 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.597 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -549.194815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084602 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.006 local terms energy: -136.819300 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -47.078 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -553.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179440 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.166 local terms energy: -146.045953 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.268915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507239 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.004 local terms energy: -168.890814 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.483 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -610.466308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.466308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655913 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.125 local terms energy: -164.380550 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.072 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.906819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354079 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.001 local terms energy: -165.042987 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -590.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054482 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -156.638330 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -588.575396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024078 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.003 local terms energy: -160.074671 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.301 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -584.490458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883610 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.688106 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -573.985584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.985584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194171 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.124 local terms energy: -157.304469 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -555.054944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605610 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -151.288249 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.115 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -564.902792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060001 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.001 local terms energy: -150.609707 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -542.393558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968360 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.212 local terms energy: -134.687152 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -45.758 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -623.090498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.090498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.376512 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.001 local terms energy: -174.089514 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.672 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -607.177639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.361759 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.002 local terms energy: -163.761943 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -587.937271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289774 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.002 local terms energy: -162.297668 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.596 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -586.696393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836996 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.032 local terms energy: -150.039579 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -572.809660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796351 (E_RNA) where: Base-Base interactions energy: -421.471 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.004 local terms energy: -152.321576 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -579.348970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498905 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.004 local terms energy: -159.150794 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -581.435576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823402 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.055 local terms energy: -157.039324 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476001 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.002 local terms energy: -144.673201 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -50.058 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -569.408453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671747 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.009 local terms energy: -154.827489 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -537.068371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803635 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.689 local terms energy: -138.845653 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -613.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.703241 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -174.416281 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.990404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072639 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.008 local terms energy: -163.589744 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.741829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969195 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.007 local terms energy: -154.109293 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104372 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.001 local terms energy: -150.547962 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.249 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.699258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951874 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.002 local terms energy: -149.749018 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -595.988340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214919 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.015 local terms energy: -156.281726 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.017204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320579 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.000 local terms energy: -150.407647 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -570.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256814 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.501640 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -544.330902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.330902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652628 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.019 local terms energy: -128.332921 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -540.703962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.703962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246309 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.003 local terms energy: -131.117882 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -614.570599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686496 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.003 local terms energy: -167.546218 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -597.681962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.827091 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.005 local terms energy: -160.593043 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -589.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345644 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.325 local terms energy: -150.254273 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -587.341094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507395 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.589 local terms energy: -154.352250 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917655 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.005 local terms energy: -155.185899 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896465 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.007 local terms energy: -156.099949 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -579.833523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195658 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.594 local terms energy: -158.581445 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.392 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -558.678680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937130 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.001 local terms energy: -135.790466 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -47.083 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -557.220357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374680 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.000 local terms energy: -146.239463 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -519.729975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000636 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -142.790 Base-Backbone interact. energy: 5.703 local terms energy: -127.057613 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -615.560983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777610 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -172.023051 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.029 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196290 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.003 local terms energy: -165.850055 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.496566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570182 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.530079 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -595.072209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474333 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -167.651393 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.301700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485720 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -151.728020 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -577.048546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267565 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.002 local terms energy: -149.001974 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -582.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129545 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.000 local terms energy: -145.946272 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -50.186 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -562.874293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.144090 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.003 local terms energy: -144.574215 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -559.909696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045154 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -159.759 Base-Backbone interact. energy: 0.139 local terms energy: -139.816013 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -531.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011197 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -123.759582 where: bonds (distance) C4'-P energy: -7.835 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.662696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689995 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.321878 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.464604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673215 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.004 local terms energy: -156.102833 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -591.337270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429727 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.013 local terms energy: -160.555831 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.197035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805986 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.001 local terms energy: -160.834560 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.664 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.803590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926421 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.005 local terms energy: -150.997503 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373785 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.059 local terms energy: -144.004343 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -51.711 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -563.048307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387613 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.001 local terms energy: -150.024149 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -555.116675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795238 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.002 local terms energy: -140.118459 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -556.075080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386750 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -154.564 Base-Backbone interact. energy: 0.006 local terms energy: -145.774972 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -543.107292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578040 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.004 local terms energy: -133.005031 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.047638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224706 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.000 local terms energy: -171.122761 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.602603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884489 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.162095 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -52.078 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: 327 Temperature: 1.000000 Total energy: -588.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047001 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.007 local terms energy: -154.900102 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -598.285693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576322 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.001 local terms energy: -160.932737 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.281 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -571.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758942 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -162.169 Base-Backbone interact. energy: 1.139 local terms energy: -149.303995 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -48.807 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -571.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365439 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.002 local terms energy: -150.965510 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -575.720621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950844 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -155.098941 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -558.942944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475032 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.004 local terms energy: -148.114648 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -551.068696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405069 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.631 local terms energy: -136.581456 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -548.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210678 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.064 local terms energy: -128.749558 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -613.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228174 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.002 local terms energy: -170.586716 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.301 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.426158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671476 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.000 local terms energy: -161.102491 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.564 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -606.844377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073119 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.238 local terms energy: -168.064756 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201504 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.003 local terms energy: -155.746871 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.789 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -579.951657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101120 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.002 local terms energy: -149.985713 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -579.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988529 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.002 local terms energy: -155.857615 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.561 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -576.803147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194613 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.000 local terms energy: -160.662226 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -51.927 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -554.774284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513174 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.105 local terms energy: -149.845247 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.411 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -551.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995507 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.003 local terms energy: -132.895283 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -49.133 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -540.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215814 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.011 local terms energy: -132.905248 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.870741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.870741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143059 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -172.249 Base-Backbone interact. energy: 0.142 local terms energy: -169.451863 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -606.479317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839773 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.510175 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.313201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567326 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.156 local terms energy: -165.934685 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.071993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326040 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.292 local terms energy: -149.686763 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -590.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636871 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.013 local terms energy: -160.989832 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -576.078552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425083 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.007 local terms energy: -158.768195 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.508 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.360762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466386 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.000 local terms energy: -142.856189 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.699177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111333 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.001 local terms energy: -147.890037 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -549.181921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698494 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.003 local terms energy: -141.540086 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -561.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.409954 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.001 local terms energy: -161.800584 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -611.329332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.529483 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.000 local terms energy: -169.095144 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.009342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095392 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -171.775568 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544668 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.016 local terms energy: -156.260762 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -593.364286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364286 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.042 local terms energy: -161.732427 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -51.305 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.971517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238061 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.003 local terms energy: -151.007369 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.121896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793149 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.002 local terms energy: -158.941782 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -564.368684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956560 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.750 local terms energy: -145.624347 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641657 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.003 local terms energy: -141.700137 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -550.041288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657611 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.003 local terms energy: -138.772892 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -554.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633669 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.157 local terms energy: -145.522165 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.534307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728067 (E_RNA) where: Base-Base interactions energy: -444.709 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.000 local terms energy: -167.018740 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.076913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281038 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.125 local terms energy: -163.838986 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -592.729486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172031 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -168.061 Base-Backbone interact. energy: 1.176 local terms energy: -160.010097 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778706 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.002 local terms energy: -158.394235 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.905 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: 331 Temperature: 1.100000 Total energy: -590.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181355 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.221125 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -561.614870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166824 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.001 local terms energy: -145.661211 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -571.734501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118482 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.002 local terms energy: -135.473308 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.643 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: 331 Temperature: 1.250000 Total energy: -562.301868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662700 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.007 local terms energy: -137.117636 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -561.891847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467280 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.075 local terms energy: -144.039494 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.597 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -557.086568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618116 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.003 local terms energy: -140.135194 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.619 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.625610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784424 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.027 local terms energy: -167.005908 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.127399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251206 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.300 local terms energy: -169.843457 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -590.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486029 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.627 local terms energy: -164.891925 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.457 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.084817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191229 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.330 local terms energy: -151.825819 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -586.301668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708652 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.122 local terms energy: -148.688141 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -573.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126445 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.263 local terms energy: -151.817853 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.668 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -559.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226639 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.239 local terms energy: -152.625555 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -563.188385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.188385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.814837 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.002 local terms energy: -146.758953 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -550.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529235 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.014 local terms energy: -144.719167 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -537.899390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929125 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.026 local terms energy: -140.544129 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.651 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.724936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790741 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.012 local terms energy: -161.077316 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.547 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -610.850966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119932 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.070595 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.314 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: 333 Temperature: 1.000000 Total energy: -605.272724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475166 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.002 local terms energy: -167.384711 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.912 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -582.510280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.790783 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.005 local terms energy: -153.905781 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -576.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906969 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.005 local terms energy: -154.152967 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.073 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: 333 Temperature: 1.150000 Total energy: -575.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893203 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.002 local terms energy: -152.211934 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.585693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369217 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.002 local terms energy: -152.803288 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -565.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590912 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.894060 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.049 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -544.577932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851823 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.581 local terms energy: -130.475829 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -550.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075987 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.005 local terms energy: -148.732327 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.484 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -616.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.589293 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.002 local terms energy: -172.041789 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -604.202314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391736 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.006 local terms energy: -164.952313 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -584.253650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466095 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.032 local terms energy: -154.553589 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -596.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201878 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.003 local terms energy: -161.167922 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.852 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.968278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045021 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.005 local terms energy: -149.203077 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710623 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.164 local terms energy: -149.644169 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -50.995 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -573.203125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800500 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.409 local terms energy: -149.775108 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.438 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: 334 Temperature: 1.250000 Total energy: -558.584592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.584592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257118 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.007 local terms energy: -141.303035 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -568.052836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351723 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.000 local terms energy: -142.408817 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -551.787361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477165 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.052 local terms energy: -150.084611 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.043145 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.001 local terms energy: -175.736792 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.730 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -593.095712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246585 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.002 local terms energy: -160.440270 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -46.419 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: 335 Temperature: 1.000000 Total energy: -596.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905127 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.000 local terms energy: -155.875348 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -576.475764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987743 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.001 local terms energy: -151.620238 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.463 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.822638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976445 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -160.286851 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.656149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799594 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.576 local terms energy: -153.333763 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -52.818 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -564.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404488 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.010 local terms energy: -146.121176 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -557.706832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348480 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.003 local terms energy: -147.879938 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.566 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -559.651958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840196 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -138.710293 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -537.500478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791906 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.172 local terms energy: -137.754646 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -592.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362184 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -157.779603 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.119788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318401 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.000 local terms energy: -164.993821 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.974783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158510 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.001 local terms energy: -162.058495 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.673 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: 336 Temperature: 1.050000 Total energy: -579.181815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371967 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.000 local terms energy: -156.766443 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.422 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: 336 Temperature: 1.100000 Total energy: -573.957943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289955 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.127 local terms energy: -150.518619 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.136 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719061 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.003 local terms energy: -155.782937 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317922 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.085 local terms energy: -139.804172 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -556.007795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158705 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.021 local terms energy: -144.546662 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -550.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907928 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.316 local terms energy: -143.232881 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -542.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895948 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.002 local terms energy: -127.224637 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -46.923 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.465493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760839 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.000 local terms energy: -162.088171 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.276345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926709 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.016 local terms energy: -170.892367 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.953770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348998 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.045 local terms energy: -162.685108 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -584.752431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894044 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.002 local terms energy: -159.877740 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.145925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576938 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -156.994855 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -585.186436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576789 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.239 local terms energy: -156.895214 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -577.848381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000370 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.042 local terms energy: -149.745486 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.101 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -551.005371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252355 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -136.829668 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -540.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008901 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.019 local terms energy: -137.211953 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500979 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.019 local terms energy: -130.994628 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.356837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518585 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.003 local terms energy: -168.591041 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.085 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: 338 Temperature: 0.950000 Total energy: -595.085749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320267 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.890092 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.894551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103238 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.166 local terms energy: -161.391478 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -585.165976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333796 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.532782 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -577.513265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997799 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.000 local terms energy: -161.714203 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.504536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733408 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.001 local terms energy: -149.622310 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139198 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.073 local terms energy: -145.737604 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.793 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -562.345505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736303 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.002 local terms energy: -148.222510 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -545.794948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049975 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.584 local terms energy: -132.316533 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -529.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517861 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.005 local terms energy: -130.673125 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -608.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291260 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.239 local terms energy: -163.005593 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.402 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: 339 Temperature: 0.950000 Total energy: -604.984580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310671 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.000 local terms energy: -165.030322 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423014 (E_RNA) where: Base-Base interactions energy: -433.454 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -159.967958 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -593.842383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090481 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.000 local terms energy: -165.200543 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.434926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573107 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -153.464883 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302356 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -147.746848 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -566.291159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694564 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -139.092665 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.654 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: 339 Temperature: 1.250000 Total energy: -551.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157032 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.058 local terms energy: -145.999466 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.439 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -556.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740681 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.085 local terms energy: -144.463976 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -543.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467913 (E_RNA) where: Base-Base interactions energy: -399.679 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.061 local terms energy: -143.727981 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.096185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427782 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -165.595968 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.407492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.407492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689505 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.240 local terms energy: -167.707916 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346281 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.404 local terms energy: -162.239198 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -594.052856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312829 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.002 local terms energy: -153.161164 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.920525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014716 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.002 local terms energy: -148.087432 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956110 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.021 local terms energy: -149.369001 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.643 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -559.552249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670157 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.003 local terms energy: -141.030849 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -561.114878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341197 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.002 local terms energy: -141.341118 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.961 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -555.879849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443665 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.588 local terms energy: -147.030684 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -540.093335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.629803 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.002 local terms energy: -121.081152 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.068307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413883 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.002 local terms energy: -171.250300 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -599.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.757225 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.044 local terms energy: -164.751054 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -590.405716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.405716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816634 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.175 local terms energy: -154.538196 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -593.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670230 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.630 local terms energy: -159.101587 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -576.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756109 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -161.559 Base-Backbone interact. energy: 3.615 local terms energy: -156.240657 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -560.611648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861440 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.010 local terms energy: -146.704167 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.573 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -584.477365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.477365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947863 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.431189 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -560.255966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438295 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.002 local terms energy: -139.671315 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -560.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443311 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.001 local terms energy: -145.370055 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -50.101 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -543.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757752 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.004 local terms energy: -135.834037 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.290 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -607.496567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.496567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633892 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.042 local terms energy: -172.114157 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.521668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752414 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.743261 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -587.160237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527954 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.003 local terms energy: -153.708629 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -591.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348296 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.125 local terms energy: -157.711801 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.454057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894886 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.283 local terms energy: -160.138981 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.655921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986150 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.172 local terms energy: -149.304469 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -50.098 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.474635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799065 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.166 local terms energy: -144.783148 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -556.441940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.441940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636627 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.181 local terms energy: -141.828485 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -556.860337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224217 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.006 local terms energy: -130.675518 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -47.036 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -545.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534992 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.001 local terms energy: -134.675909 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -47.767 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.116233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420613 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.042 local terms energy: -170.674011 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -52.111 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835233 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.001 local terms energy: -159.236770 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.536803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772653 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.277014 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845911 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.003 local terms energy: -152.115842 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -591.158569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398348 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.320 local terms energy: -159.009361 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.410968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935542 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.878047 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.344676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684511 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.632 local terms energy: -153.362363 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.652 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -556.248429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532347 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.182 local terms energy: -145.459329 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -552.048655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561200 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.122 local terms energy: -134.442213 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -556.577643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003416 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.005 local terms energy: -131.671399 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.566598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798953 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.002 local terms energy: -164.275193 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.876160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085146 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.010 local terms energy: -159.443238 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.764886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.820971 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.565049 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.859511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075906 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.313 local terms energy: -161.504623 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -579.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330858 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.903281 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -584.352047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411652 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.002 local terms energy: -165.842397 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.384558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679959 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.001 local terms energy: -146.902212 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -46.741 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -562.460502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.460502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602847 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.622855 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.711907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.711907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.064648 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.001 local terms energy: -141.754001 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -540.123176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667510 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.320 local terms energy: -131.506996 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739107 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.000 local terms energy: -171.393463 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.658521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056855 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.238 local terms energy: -161.490561 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -50.034 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -601.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991128 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.238 local terms energy: -163.119293 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -599.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490775 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.014 local terms energy: -172.731336 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.413 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.980620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655647 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.041 local terms energy: -140.926594 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -577.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899002 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.001 local terms energy: -151.052962 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.799273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998574 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.228 local terms energy: -150.975836 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -566.280412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366096 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -139.215222 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -552.007800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.007800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214329 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.005 local terms energy: -146.040645 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -48.589 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -549.008071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275673 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -139.329638 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387058 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.002 local terms energy: -163.435090 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.921 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.852061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929408 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.156 local terms energy: -160.952313 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -49.725 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -604.616927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846222 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.001 local terms energy: -163.311231 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -593.345454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643441 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.008685 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.616 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -581.174083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461260 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.013 local terms energy: -147.618467 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176399 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -150.257785 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -564.377470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575885 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.005 local terms energy: -143.450253 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -558.974955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572176 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -140.779124 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.246 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -556.965064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327643 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.004 local terms energy: -133.128999 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -544.806955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.056680 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.010 local terms energy: -144.051643 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -618.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.940066 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.000 local terms energy: -181.170133 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -602.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368147 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.002 local terms energy: -162.690225 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.612546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929719 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.004 local terms energy: -163.686581 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293075 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -150.478242 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.649 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: 347 Temperature: 1.100000 Total energy: -578.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225606 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -155.467561 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.137285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523196 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.001 local terms energy: -146.733527 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.776117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945429 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.041 local terms energy: -141.093064 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.977483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372363 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.004 local terms energy: -149.485987 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.033 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -569.219039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.219039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537940 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.000 local terms energy: -154.083370 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -545.572134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806080 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.007 local terms energy: -136.668247 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.780480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255608 (E_RNA) where: Base-Base interactions energy: -448.153 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.001 local terms energy: -156.101090 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.839270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.457769 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -168.573549 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.174536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557879 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.001 local terms energy: -166.299452 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126562 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -157.504873 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.452973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273043 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.760 local terms energy: -156.168604 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.088 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -560.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238803 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.005 local terms energy: -147.219280 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -573.631485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831636 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.016 local terms energy: -151.717298 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.701 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -550.583102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874927 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.015 local terms energy: -144.519830 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -557.201853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912769 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.000 local terms energy: -142.342000 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -46.711 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -542.333166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.333166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989412 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.006 local terms energy: -142.890894 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.165142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275211 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.000 local terms energy: -169.355670 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -609.145785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394104 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.000 local terms energy: -166.570882 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.259 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -602.612367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173445 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.464028 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239753 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.013 local terms energy: -153.631173 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.567646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865822 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.000 local terms energy: -149.762243 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -562.859211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213242 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.002 local terms energy: -147.406837 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -563.126125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925735 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.010 local terms energy: -146.667016 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -572.444919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802429 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.049 local terms energy: -161.453027 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.368 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -542.771633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.232899 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.412 local terms energy: -143.041337 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.359 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -541.571260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875452 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.239 local terms energy: -142.803704 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.098456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291425 (E_RNA) where: Base-Base interactions energy: -445.725 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.213 local terms energy: -164.353215 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.906740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282343 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.002 local terms energy: -163.713521 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -603.817055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.817055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890380 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.123 local terms energy: -166.179121 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.679 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.035523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298234 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -161.560389 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.575 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.864648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785434 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.283 local terms energy: -144.699933 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.045 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -565.330295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703770 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.239 local terms energy: -151.232242 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.291 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -557.767490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129297 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.010 local terms energy: -136.159916 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -47.269 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -554.738284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612633 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.002 local terms energy: -150.354632 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -553.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188570 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.003 local terms energy: -140.243932 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -48.597 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -549.647858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933509 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.000 local terms energy: -141.418471 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -47.965 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.512167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590114 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -172.412926 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -596.039634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785856 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.009 local terms energy: -158.390958 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -603.079815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145738 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -165.218078 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.286 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: 351 Temperature: 1.050000 Total energy: -584.432220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503726 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.018 local terms energy: -156.960937 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -586.689291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118663 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.001 local terms energy: -149.289586 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -567.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029254 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.013 local terms energy: -141.510081 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -559.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140149 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.005 local terms energy: -152.062294 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -571.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640147 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -148.006792 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -552.489539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062619 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.016 local terms energy: -142.829341 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -528.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785578 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -148.998 Base-Backbone interact. energy: 0.212 local terms energy: -131.500112 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -596.570609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212458 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.952849 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122315 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.991717 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751331 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.003 local terms energy: -157.019677 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.053484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233536 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.041445 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -581.588991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804295 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.041 local terms energy: -157.240963 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.862231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248436 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.005 local terms energy: -160.691635 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -575.433308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858074 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.000 local terms energy: -157.247891 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -548.018594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612310 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.005 local terms energy: -141.550546 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -544.562609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866147 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.018 local terms energy: -132.994507 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -542.542291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863108 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.001 local terms energy: -131.865004 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525115 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.006 local terms energy: -158.136692 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116618 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.004 local terms energy: -161.295215 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.338690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759105 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.003 local terms energy: -156.648112 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -593.332458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399912 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.003 local terms energy: -165.255567 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -52.705 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -576.107062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.664468 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.000 local terms energy: -160.274684 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.153 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -581.376449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631486 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.282 local terms energy: -158.388713 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.974 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: 353 Temperature: 1.200000 Total energy: -571.451115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546543 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -165.679 Base-Backbone interact. energy: 0.087 local terms energy: -141.233244 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.603364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232193 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.001 local terms energy: -162.038436 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -537.880126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131682 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.011 local terms energy: -133.770817 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -550.564795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130320 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.283 local terms energy: -138.887847 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.728233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.919654 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.605526 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.191 (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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.139312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256512 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.402905 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.922848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148606 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.002 local terms energy: -160.780222 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.943415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198516 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.023 local terms energy: -155.061400 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -586.730324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819697 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.006 local terms energy: -138.779719 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -575.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698679 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.001 local terms energy: -156.292996 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -577.856992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964112 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.000 local terms energy: -150.401391 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.958 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -565.703513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824687 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.003 local terms energy: -143.454547 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -545.815531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075856 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.014 local terms energy: -139.670477 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -535.973955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365093 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.015 local terms energy: -137.777829 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -605.715937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057003 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -163.853475 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.916 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -603.568859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889263 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.004 local terms energy: -168.243130 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.315851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435098 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.015 local terms energy: -161.035719 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328861 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.042 local terms energy: -160.983259 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.275762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682280 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -156.887352 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -571.102031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320339 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -167.178 Base-Backbone interact. energy: 0.634 local terms energy: -131.843837 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -48.381 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: 355 Temperature: 1.200000 Total energy: -588.173471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307778 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.001 local terms energy: -146.972885 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.308 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -560.652269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798394 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.280 local terms energy: -136.286280 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.841 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -547.143415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387283 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.480 local terms energy: -140.148661 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -47.359 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -536.532178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.532178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654430 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -153.223 Base-Backbone interact. energy: 1.389 local terms energy: -134.333093 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -45.983 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493458 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -176.997533 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -608.792852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950996 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.002 local terms energy: -165.878959 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.333638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800841 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.002 local terms energy: -169.069371 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -597.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192361 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.004 local terms energy: -159.981681 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.593 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -584.056991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234012 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.005 local terms energy: -149.740029 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -577.596969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850567 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.002 local terms energy: -154.585459 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.635 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662544 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -164.431 Base-Backbone interact. energy: 0.029 local terms energy: -141.514330 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -553.087431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424440 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.005 local terms energy: -134.256457 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -543.159454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377738 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.281 local terms energy: -123.662444 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.370 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -539.172568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132722 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.169 local terms energy: -140.445244 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.235174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.430071 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.000 local terms energy: -162.413094 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.606029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.729768 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.000 local terms energy: -163.488037 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096849 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.000 local terms energy: -160.434870 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.138338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589146 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.003 local terms energy: -155.500398 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -50.800 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231165 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.016 local terms energy: -153.848426 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -582.608894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395180 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -164.063666 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -573.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410378 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.014 local terms energy: -150.939541 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -49.101 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -563.672948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009172 (E_RNA) where: Base-Base interactions energy: -422.867 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.002 local terms energy: -141.140266 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -549.581326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113343 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.013 local terms energy: -141.517600 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -528.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814067 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.001 local terms energy: -140.412366 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -613.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706326 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.003 local terms energy: -168.566851 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -603.511539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741963 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -164.231051 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.361011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449616 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.045 local terms energy: -155.620201 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -596.653727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808760 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -162.864996 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -585.248022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292948 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.003 local terms energy: -160.445029 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823961 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.001 local terms energy: -141.619249 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -575.980939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491278 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.009 local terms energy: -158.389438 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -558.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354676 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.890140 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -535.773864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.773864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952672 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.327 local terms energy: -136.069988 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -531.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082703 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.025 local terms energy: -134.531402 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -44.477 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.166377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267736 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.001605 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.984 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.401959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681090 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.000 local terms energy: -162.671545 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.646692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869089 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.176 local terms energy: -163.687222 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -594.806882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.806882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987578 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.243 local terms energy: -158.953556 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -568.066810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258963 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -164.243 Base-Backbone interact. energy: 0.018 local terms energy: -153.136274 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -587.350892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646568 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.022 local terms energy: -158.427938 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.476588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366443 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -153.722021 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.844 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -573.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184457 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -152.825979 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -544.457330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461854 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.003 local terms energy: -134.100916 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -520.700336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019872 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.003 local terms energy: -127.516178 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393637 (E_RNA) where: Base-Base interactions energy: -445.487 where: short stacking energy: -177.509 Base-Backbone interact. energy: -0.123 local terms energy: -162.783623 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -52.384 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -604.229554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576727 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.015 local terms energy: -165.914940 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -599.644746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.864535 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.002 local terms energy: -168.462488 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.995 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -601.027136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316447 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.756915 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.624075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018573 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.757914 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -559.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938433 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -160.447 Base-Backbone interact. energy: 0.885 local terms energy: -152.139959 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.876233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335407 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.013 local terms energy: -146.437847 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.153 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -563.658017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.658017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127019 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.581 local terms energy: -136.551262 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.351 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -541.171660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.694181 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.290 local terms energy: -139.109374 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -45.122 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -540.642865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771385 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.002 local terms energy: -126.476421 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.912219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035791 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.289 local terms energy: -163.664841 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -49.868 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.506813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678695 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.042 local terms energy: -163.560627 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829695 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.006 local terms energy: -160.347209 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.213 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -587.465668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171773 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.000 local terms energy: -151.777219 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.889334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204827 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.003 local terms energy: -160.080299 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.058155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328294 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -165.705 Base-Backbone interact. energy: 0.379 local terms energy: -151.306406 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -570.412751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835252 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.004 local terms energy: -148.800974 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -570.342820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778230 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.004 local terms energy: -145.481215 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -550.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146452 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.008 local terms energy: -139.532780 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -543.224256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623427 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -151.819 Base-Backbone interact. energy: 1.395 local terms energy: -134.685239 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -614.928110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.928110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.401340 (E_RNA) where: Base-Base interactions energy: -448.943 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.214 local terms energy: -166.244055 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -613.341241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.504129 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.001 local terms energy: -170.379322 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.912235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365173 (E_RNA) where: Base-Base interactions energy: -440.585 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.000 local terms energy: -163.779459 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.338 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -583.242177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615957 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -153.004337 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.863317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319168 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.019 local terms energy: -156.187230 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -570.778517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.778517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.241776 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.002 local terms energy: -155.197293 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -576.001389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699385 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.005 local terms energy: -152.858688 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.575249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864204 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.004 local terms energy: -149.549536 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -550.418579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169212 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.000 local terms energy: -143.782328 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -526.985685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527565 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.413 local terms energy: -139.745358 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -609.127863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.503072 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.041 local terms energy: -163.317294 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198985 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.128627 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.821 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612526 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.293146 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -587.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986515 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.572 local terms energy: -156.563889 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.758 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.143420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394512 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -164.320 Base-Backbone interact. energy: 0.227 local terms energy: -158.857379 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -574.982294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144578 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.036 local terms energy: -161.888617 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -572.477215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793595 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.043 local terms energy: -148.583655 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.039 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.590639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007147 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.587 local terms energy: -143.699965 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -562.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935230 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.001 local terms energy: -145.933916 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.819 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -546.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700537 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.002 local terms energy: -143.888363 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135226 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.122 local terms energy: -169.206038 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118314 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.215505 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -610.111412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.251727 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.408936 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.549820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675400 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -146.475853 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -587.685327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882890 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.002 local terms energy: -154.354896 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -574.413174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830889 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.004 local terms energy: -143.070340 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819939 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.002 local terms energy: -145.355286 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -563.940772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487634 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.414 local terms energy: -151.187165 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -569.880646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083833 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.037 local terms energy: -157.291133 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -559.292225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.292225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806224 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.002 local terms energy: -149.102535 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354055 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.000 local terms energy: -170.989114 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -51.417 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -606.497504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590618 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.002 local terms energy: -160.228375 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -52.195 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916059 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.004 local terms energy: -165.423865 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.699949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033007 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.574 local terms energy: -157.602391 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.065 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.616019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743606 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.001 local terms energy: -153.999062 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -585.278862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.278862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009714 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.041 local terms energy: -159.192642 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -563.549887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975841 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.713 local terms energy: -143.248968 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.409 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -563.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748997 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -143.540645 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -556.631300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.631300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089622 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.004 local terms energy: -136.222570 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -48.721 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -540.602792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.602792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844134 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.001 local terms energy: -133.769453 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -603.872566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227289 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.002 local terms energy: -170.292562 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.420146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.482850 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -173.804416 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.799558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853615 (E_RNA) where: Base-Base interactions energy: -438.973 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.125 local terms energy: -149.755995 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.799 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.054034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188737 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.005 local terms energy: -149.602733 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -586.522136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624347 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -167.881 Base-Backbone interact. energy: 0.329 local terms energy: -149.076643 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.720573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960656 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.006 local terms energy: -150.682301 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -561.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638679 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.003 local terms energy: -135.811460 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -46.290 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -570.100372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582386 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.462904 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -542.179595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849258 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.543 local terms energy: -132.087241 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -46.369 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -523.835585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408834 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.007 local terms energy: -123.291447 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846728 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -172.410813 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -608.993648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232235 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.003 local terms energy: -172.421792 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.513472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697564 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.002 local terms energy: -166.989434 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -583.603646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961591 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.005 local terms energy: -158.157751 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.547 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -583.352184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642411 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.004 local terms energy: -150.067817 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.290 (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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214829 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.004 local terms energy: -146.542514 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -566.371491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793969 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.002 local terms energy: -147.576952 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -558.700247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.700247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910652 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.002 local terms energy: -149.624921 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -538.551952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898700 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.059 local terms energy: -136.729054 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -534.936067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345464 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.001 local terms energy: -141.586803 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.618 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -617.763616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.894740 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.002 local terms energy: -174.434601 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -607.199446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813967 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.005 local terms energy: -163.601835 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -52.275 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.334720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607474 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.000 local terms energy: -155.336795 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.426 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: 368 Temperature: 1.050000 Total energy: -586.048952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224575 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.128 local terms energy: -155.666676 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.647214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762901 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.046 local terms energy: -153.663660 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.419700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627302 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.000 local terms energy: -159.252704 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -572.956954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576792 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.027 local terms energy: -151.064912 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -48.994 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -554.812849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.812849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485888 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.006 local terms energy: -147.799538 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.329391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790098 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.002 local terms energy: -145.370168 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -539.618618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019320 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -154.640 Base-Backbone interact. energy: 1.419 local terms energy: -134.731908 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -615.626892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.626892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.825572 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -172.403779 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.624917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.624917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.748973 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.123 local terms energy: -168.252948 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -600.499469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146309 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.003 local terms energy: -160.773976 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.441 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -590.061701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359013 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.003 local terms energy: -155.940822 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210414 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.290 local terms energy: -157.903067 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.435 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.462931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997781 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.050 local terms energy: -148.435010 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -571.907908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066748 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.018 local terms energy: -149.917265 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -560.884834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559592 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -142.299819 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -562.684396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038097 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.281 local terms energy: -146.990271 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -534.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937080 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -155.239 Base-Backbone interact. energy: 0.117 local terms energy: -139.424053 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.367186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420039 (E_RNA) where: Base-Base interactions energy: -450.198 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.003 local terms energy: -164.696933 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.140503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367424 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.028 local terms energy: -161.281593 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.930 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -602.978751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150246 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.003 local terms energy: -164.416758 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.745076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354559 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.001 local terms energy: -164.937368 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.953 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.431094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657056 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -154.836024 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.063 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -578.540671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631312 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.238 local terms energy: -155.587423 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.966 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: 370 Temperature: 1.200000 Total energy: -563.982620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789942 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.005 local terms energy: -144.182631 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -566.081786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988221 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.212 local terms energy: -142.832251 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.093 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -552.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502179 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.003 local terms energy: -142.557628 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -549.322392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978571 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.037 local terms energy: -147.776948 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.656 (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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.610158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894996 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.003 local terms energy: -164.109776 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.950 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.332118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941496 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.242 local terms energy: -155.972942 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.732 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.529923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594501 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.003 local terms energy: -153.357899 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -590.068497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434736 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.041 local terms energy: -157.530290 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -594.378875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666269 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.042 local terms energy: -156.044646 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -576.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012983 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.002 local terms energy: -143.498537 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -555.774506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478611 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.813 local terms energy: -136.638992 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -558.589003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939088 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.004 local terms energy: -139.425189 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -553.902544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155642 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.001 local terms energy: -139.901452 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -549.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.359791 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.003 local terms energy: -138.653802 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -43.956 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -604.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653189 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -172.604746 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966207 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.285 local terms energy: -171.580760 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.525 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119307 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -159.810388 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.766423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873413 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.002 local terms energy: -149.656909 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.107 (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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -575.622426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944090 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.398393 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.236 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -577.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370589 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.001 local terms energy: -149.771813 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.417 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.574173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022916 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.003 local terms energy: -139.940301 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -565.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220542 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.176 local terms energy: -145.526551 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -549.069107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034300 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.292 local terms energy: -138.676923 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -539.557007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369234 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.002 local terms energy: -130.920208 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -47.976 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -607.963600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.075078 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.001 local terms energy: -159.176399 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.689160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068660 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.501571 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029820 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.153 local terms energy: -153.836029 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -587.895107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047117 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.016 local terms energy: -150.086963 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.914 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.046419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308743 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -147.209721 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -46.684 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -575.439587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751547 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.026 local terms energy: -155.274049 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.021 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -570.410720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989332 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.005 local terms energy: -154.916131 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -544.887794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520412 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.001 local terms energy: -147.002125 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -557.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389050 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.291 local terms energy: -143.040097 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.857 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -546.137617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.137617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251849 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.049 local terms energy: -138.040588 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -49.610 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.987038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225833 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.042 local terms energy: -154.393759 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.225 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -595.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692430 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -152.881171 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -600.550872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955960 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.012 local terms energy: -164.744614 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.713 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064456 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.002 local terms energy: -160.390160 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044408 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.317868 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.257041 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -158.091 Base-Backbone interact. energy: 1.091 local terms energy: -144.767985 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -46.462 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -580.636904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940764 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.161 local terms energy: -148.383438 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -549.908933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.359976 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -144.633798 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -560.373300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662676 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -165.070 Base-Backbone interact. energy: 1.680 local terms energy: -137.734722 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -528.765355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.765355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433636 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.030 local terms energy: -141.989504 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.951835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.951835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.347203 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.448063 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.549469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779168 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.001 local terms energy: -158.061859 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240260 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.015 local terms energy: -155.038791 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -600.505147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020814 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -172.715 Base-Backbone interact. energy: 0.568 local terms energy: -167.191002 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.046219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232536 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.041 local terms energy: -150.500253 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -586.637631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011253 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.002 local terms energy: -149.463443 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -560.736658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130711 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.088 local terms energy: -144.965989 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -48.368 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.088363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252667 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.002 local terms energy: -146.581864 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -556.381348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275688 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.175 local terms energy: -144.782141 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -553.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716796 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.167 local terms energy: -151.522957 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.957 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.245645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535809 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.000 local terms energy: -164.196846 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -598.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598382 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.452786 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.333 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.620226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863031 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.006 local terms energy: -160.431346 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -592.546101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648917 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.044 local terms energy: -160.909440 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -592.049458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271510 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.413 local terms energy: -159.473049 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.520851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733421 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.103 local terms energy: -154.770424 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -562.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961826 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.007 local terms energy: -148.392327 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -564.721196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884579 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.002 local terms energy: -149.071149 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.898 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -549.570205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629956 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.157 local terms energy: -144.491960 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -534.412274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985502 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.046 local terms energy: -132.331757 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -622.952872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.952872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.052501 (E_RNA) where: Base-Base interactions energy: -450.167 where: short stacking energy: -179.999 Base-Backbone interact. energy: -0.005 local terms energy: -172.880994 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -53.560 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -603.273138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677318 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.042 local terms energy: -165.056829 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.957235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222680 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.125 local terms energy: -164.132772 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.353555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612707 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.052 local terms energy: -155.260508 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -579.803972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.209838 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.012 local terms energy: -150.616190 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.794 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: 377 Temperature: 1.150000 Total energy: -574.871148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416661 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.077 local terms energy: -158.988709 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -573.005232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266413 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -145.621878 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.266 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -573.459117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201925 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.296 local terms energy: -153.961646 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -568.157252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526874 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.001 local terms energy: -144.633074 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -549.324804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227807 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.404 local terms energy: -146.045178 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.402812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563058 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.002 local terms energy: -164.409799 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.324 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.738841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894408 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -159.074853 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305434 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.006 local terms energy: -154.952645 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -611.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.232352 (E_RNA) where: Base-Base interactions energy: -449.693 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.298 local terms energy: -162.241635 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.585000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980007 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -153.294208 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -584.863807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183012 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.241 local terms energy: -165.175659 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.403 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -579.906855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657690 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.154 local terms energy: -158.836303 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.525 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -559.000880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281943 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.000 local terms energy: -140.742194 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -563.128991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720562 (E_RNA) where: Base-Base interactions energy: -401.770 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.160 local terms energy: -161.790529 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.326 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -539.155556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439253 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -158.729 Base-Backbone interact. energy: 1.111 local terms energy: -122.660682 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.008593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377336 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.043 local terms energy: -164.341493 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.247 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941004 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.125 local terms energy: -164.860321 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -591.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042085 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.084 local terms energy: -153.608886 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.273 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.777686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951926 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.007 local terms energy: -144.970169 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -589.174265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795681 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.002 local terms energy: -162.974171 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288961 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.489 local terms energy: -153.901563 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.088966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282659 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.045 local terms energy: -145.239012 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -576.376205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691115 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.998821 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -550.435070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912011 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.042 local terms energy: -131.315071 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -549.119168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492912 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -144.633843 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.297231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.473697 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.000 local terms energy: -161.235236 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.611 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.682739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046510 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.008 local terms energy: -163.861718 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -595.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551005 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.002 local terms energy: -160.600464 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.988243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114910 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.280 local terms energy: -142.645435 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -583.737613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275387 (E_RNA) where: Base-Base interactions energy: -432.752 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.001 local terms energy: -151.847963 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -566.392570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877453 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.008 local terms energy: -135.951249 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -575.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668957 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.003 local terms energy: -144.346574 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.539817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965943 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.003 local terms energy: -136.692371 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -565.274452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843798 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.005 local terms energy: -142.427118 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -548.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358343 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.043 local terms energy: -142.587327 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.498 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.198957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.298255 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.003 local terms energy: -156.643307 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.472 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.278847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375814 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -159.522361 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -593.978333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271221 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.125 local terms energy: -162.967011 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.259560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382904 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -145.338764 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -580.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560958 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -158.199 Base-Backbone interact. energy: 0.349 local terms energy: -158.586352 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -576.589679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145299 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.001 local terms energy: -154.639403 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.569547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198512 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -142.952205 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -557.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705734 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -134.012410 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -545.839657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278701 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.001 local terms energy: -142.611754 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -538.397502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349959 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.003 local terms energy: -140.960905 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.062947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.062947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455206 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.041 local terms energy: -164.542722 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735865 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.219188 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.552334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843983 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -151.037130 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.114 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.539738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629820 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.009 local terms energy: -158.990651 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.886 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.530644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995346 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.003 local terms energy: -152.097861 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -581.478277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853537 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.239 local terms energy: -155.759572 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -541.259081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672977 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.003 local terms energy: -138.520963 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.935237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310310 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.027 local terms energy: -143.833091 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.812 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -558.233353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640523 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.002 local terms energy: -132.435877 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -48.054 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -548.985428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281019 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.156 local terms energy: -141.204161 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.382476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.382476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548693 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -166.352331 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -595.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644802 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.575 local terms energy: -158.384591 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.173 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: 383 Temperature: 1.000000 Total energy: -594.644839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784724 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.043 local terms energy: -160.583791 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -597.422431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590590 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -168.196 Base-Backbone interact. energy: 0.322 local terms energy: -165.731088 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.145 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: 383 Temperature: 1.100000 Total energy: -580.536995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954898 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.346184 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.023 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -581.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362550 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.003 local terms energy: -149.474250 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -49.053 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -540.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081765 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.004 local terms energy: -148.127592 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -569.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332912 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.041 local terms energy: -146.454449 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -562.976720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236128 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.000 local terms energy: -143.061344 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.189 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -547.515042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957144 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.006 local terms energy: -142.908666 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.663976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888808 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.041 local terms energy: -163.824322 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.393431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685504 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -158.425721 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630237 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.000 local terms energy: -160.101196 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.541302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801631 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.282 local terms energy: -156.871889 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -50.845 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.896416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037230 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -150.935556 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.232 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -583.867896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108274 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.156 local terms energy: -148.910553 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842492 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.003 local terms energy: -143.045017 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -547.267566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.267566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411433 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.008 local terms energy: -138.179643 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -564.613855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744420 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.588726 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -52.359 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -551.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.023603 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.001 local terms energy: -149.214876 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.011585 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.002 local terms energy: -168.112553 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -597.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281202 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.002 local terms energy: -156.915867 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.621 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.907531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244654 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.587 local terms energy: -172.145304 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.753640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945389 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -164.470 Base-Backbone interact. energy: 1.134 local terms energy: -156.540225 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -574.392234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802523 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -151.143299 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.649308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073889 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -141.964118 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.219 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: -577.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040651 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.000 local terms energy: -153.010515 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.016 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -571.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790214 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.294 local terms energy: -156.099261 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -549.199809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.399833 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.001 local terms energy: -153.416613 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -540.721783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.721783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244249 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.070 local terms energy: -130.703100 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -44.433 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -612.123443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341311 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.000 local terms energy: -168.461327 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.409200 (E_RNA) where: Base-Base interactions energy: -451.559 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.000 local terms energy: -152.849916 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.570 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -599.054738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334545 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.806955 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -586.173982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475380 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.002 local terms energy: -160.284177 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.180 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -594.931786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023273 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.002 local terms energy: -158.476159 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -575.138509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361472 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.245 local terms energy: -156.370214 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -577.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.838177 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.401 local terms energy: -150.116176 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -561.615103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829109 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.243 local terms energy: -137.684607 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -47.389 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -545.764373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467976 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.340 local terms energy: -140.641392 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -549.973941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116641 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -134.743240 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -48.311 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.653677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.653677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.936174 (E_RNA) where: Base-Base interactions energy: -444.974 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.005 local terms energy: -167.957542 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.112 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.059649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365324 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.002 local terms energy: -156.262144 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.799583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167200 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.009 local terms energy: -154.164150 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -591.898626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438107 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.611 local terms energy: -162.967157 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -587.446885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595173 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.428338 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.418 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -573.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302088 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.309 local terms energy: -142.800846 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -564.750997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005278 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.009 local terms energy: -143.693422 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -568.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797723 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.012 local terms energy: -136.266734 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -549.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171750 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.004 local terms energy: -150.259819 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -547.179930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.698987 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.002 local terms energy: -146.401329 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.413454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.413454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.546469 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.000 local terms energy: -166.728945 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.161 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -601.114089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407840 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.000 local terms energy: -160.756489 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218517 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -169.673987 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.183 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994611 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.463717 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.161 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -590.285100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504221 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.263731 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -579.537554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182329 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.004 local terms energy: -155.267437 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -564.655058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926999 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.469 local terms energy: -151.098996 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -554.336047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.863894 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.778361 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -544.519157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060577 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.011 local terms energy: -140.582406 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -541.083971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190998 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.003 local terms energy: -138.862825 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -617.230393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.230393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.671097 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.245 local terms energy: -170.077738 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.599 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.179848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870582 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.002 local terms energy: -161.273421 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.293 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.907604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180598 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -150.705631 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953513 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.001 local terms energy: -150.215733 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.982284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139977 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.016 local terms energy: -150.942188 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -581.078251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383703 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -151.705110 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.988748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413863 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.002 local terms energy: -151.655915 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -568.680467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769110 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.002 local terms energy: -149.191672 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -51.074 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -543.646789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295415 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.002 local terms energy: -131.258843 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -551.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.815560 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.011 local terms energy: -140.992806 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.870080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082889 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.157 local terms energy: -168.503537 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -604.507760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.507760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662026 (E_RNA) where: Base-Base interactions energy: -443.927 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.002 local terms energy: -160.857909 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -602.587667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699650 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.124 local terms energy: -164.518923 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.357333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765117 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.001 local terms energy: -154.031467 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.302687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728972 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.001 local terms energy: -148.903454 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -570.630097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847785 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.003 local terms energy: -142.626852 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -567.820500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252692 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.001 local terms energy: -143.216031 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.941 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -571.867536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014854 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.000 local terms energy: -145.666349 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -543.335554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561852 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -160.842 Base-Backbone interact. energy: 3.490 local terms energy: -135.625151 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.753158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987185 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.291 local terms energy: -130.918769 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.035 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.497778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834575 (E_RNA) where: Base-Base interactions energy: -450.545 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.000 local terms energy: -156.167880 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645182 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.522659 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -605.378175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539855 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.001 local terms energy: -166.870938 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.221116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257165 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.042 local terms energy: -157.478168 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.301 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -585.568361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804524 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.124 local terms energy: -158.426054 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.816 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -586.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059890 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -155.003002 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -564.031452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284577 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.001 local terms energy: -148.382985 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.678 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -566.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072163 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.065 local terms energy: -144.483722 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -532.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765263 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.004 local terms energy: -128.900165 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -45.646 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -549.981342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572545 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.001 local terms energy: -147.242782 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.828 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.232126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.232126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405570 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -168.837400 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.002 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.893525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027429 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.002 local terms energy: -157.275560 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -599.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883609 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.044 local terms energy: -164.624722 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829807 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.041 local terms energy: -157.832066 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -596.147052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746819 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.156 local terms energy: -163.928621 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -52.009 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.611991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728713 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.402 local terms energy: -158.313044 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036265 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.008 local terms energy: -159.689320 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.602 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -543.371775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070569 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.218 local terms energy: -131.416930 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -541.813715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.813715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146580 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.006 local terms energy: -136.211060 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -536.015436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421430 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.085 local terms energy: -138.343725 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.711082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010078 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.002 local terms energy: -164.686904 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.596 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.787478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945655 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.042 local terms energy: -164.782464 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347761 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.002 local terms energy: -158.519788 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.824888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984587 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.462043 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.878 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -577.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081216 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.048 local terms energy: -158.741790 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.592942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827367 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.046 local terms energy: -151.002499 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -572.421496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838884 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.046 local terms energy: -152.654172 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -556.853088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084145 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.004 local terms energy: -140.172208 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -525.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942201 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.005 local terms energy: -134.751075 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -539.557849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.339401 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.125 local terms energy: -139.932185 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.342195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.342195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714186 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.002 local terms energy: -168.042705 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -603.451808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910566 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.214 local terms energy: -169.437792 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.008501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182471 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.049 local terms energy: -154.525333 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.000359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130678 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.073631 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.188 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: 394 Temperature: 1.100000 Total energy: -581.786166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209284 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -151.273791 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.906 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -575.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553399 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.000 local terms energy: -152.239758 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.456760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899704 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.000 local terms energy: -143.798044 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -566.319173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634993 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.577 local terms energy: -157.516038 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -559.666168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007464 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.012 local terms energy: -153.895344 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.204 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -534.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568236 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -155.316 Base-Backbone interact. energy: 0.090 local terms energy: -133.179113 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -612.378784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.378784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.708887 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.002 local terms energy: -167.542525 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -598.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027881 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.006 local terms energy: -166.502056 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.696009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236388 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.006 local terms energy: -166.180981 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -598.950659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062665 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -164.024745 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.542 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -585.905493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206352 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.027 local terms energy: -146.199535 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.969 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -568.180492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.180492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513451 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -166.249 Base-Backbone interact. energy: 0.517 local terms energy: -141.897439 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -572.330085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780847 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.521 local terms energy: -162.794642 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -46.715 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -568.966593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274956 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.308 local terms energy: -142.549401 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -48.429 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -553.984599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247001 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.001 local terms energy: -138.359405 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -520.214351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940888 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.242 local terms energy: -128.961541 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -618.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.819790 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -179.722 Base-Backbone interact. energy: -0.001 local terms energy: -170.813287 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -606.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865171 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.000 local terms energy: -170.568411 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -603.784054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836095 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.211 local terms energy: -162.554556 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.558 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -573.518171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912320 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.030 local terms energy: -158.937937 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.399 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.185120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586153 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.001 local terms energy: -154.839908 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.273 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.177901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399311 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.002 local terms energy: -152.485663 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -573.807243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443505 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.122 local terms energy: -156.560306 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.636 (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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -560.207917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433175 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.003 local terms energy: -145.598521 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.610360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934152 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.296 local terms energy: -138.945801 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -544.784710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308968 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.003 local terms energy: -149.115274 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.233 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -605.320586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.320586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381182 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.000 local terms energy: -161.872636 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -608.361219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.361219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634424 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.001 local terms energy: -169.411388 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.263 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -601.283932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576699 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.002 local terms energy: -167.764523 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.302 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -583.951009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545969 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.016 local terms energy: -156.550698 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.939137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334629 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -169.586 Base-Backbone interact. energy: 0.062 local terms energy: -158.771479 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190851 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.003 local terms energy: -144.941543 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.487948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050757 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.041 local terms energy: -151.047497 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -554.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469158 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.002 local terms energy: -137.955370 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -547.313648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393595 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.001 local terms energy: -145.874808 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -47.901 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -564.461892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833892 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.001 local terms energy: -148.939419 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -605.256118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346989 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.003 local terms energy: -164.846001 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386492 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.044 local terms energy: -163.343092 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.248332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282170 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.255 local terms energy: -154.517252 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.073463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467320 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.003 local terms energy: -157.358851 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284747 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.004 local terms energy: -160.862404 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -569.798336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121240 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -166.567 Base-Backbone interact. energy: 1.375 local terms energy: -147.758679 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -560.642553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.750295 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.996086 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.284 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: 398 Temperature: 1.250000 Total energy: -555.574084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.574084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454514 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.002 local terms energy: -135.606558 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -556.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135555 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.008 local terms energy: -137.264376 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -44.297 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -542.400104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821601 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.306 local terms energy: -140.086520 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -47.982 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -611.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911804 (E_RNA) where: Base-Base interactions energy: -449.073 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.630 local terms energy: -162.208187 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.770208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955866 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.323 local terms energy: -159.774323 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.060179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284779 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.002 local terms energy: -159.970577 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -590.239768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459484 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.001 local terms energy: -155.550370 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167096 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -162.861 Base-Backbone interact. energy: 0.219 local terms energy: -154.656840 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457432 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.295 local terms energy: -156.571984 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -572.646505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811301 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.121 local terms energy: -151.294033 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -556.897568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285182 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.003 local terms energy: -146.641035 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -552.479117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097063 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.075 local terms energy: -139.750801 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -550.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022805 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.000 local terms energy: -134.229758 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.809586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027899 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.092916 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -611.206353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.206353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452593 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.002 local terms energy: -168.083989 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.602 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: 400 Temperature: 1.000000 Total energy: -595.699832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047091 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.290 local terms energy: -157.300910 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.227877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457485 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.002 local terms energy: -158.611580 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -590.531647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038233 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.005 local terms energy: -161.206966 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.222 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530638 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.011 local terms energy: -152.356576 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -572.535735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677041 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.016 local terms energy: -144.518726 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -536.318941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660805 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -153.841 Base-Backbone interact. energy: 0.347 local terms energy: -134.407189 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -43.159 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -551.980681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465979 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.001 local terms energy: -138.689154 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.126 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -538.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548617 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.052 local terms energy: -127.026104 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -613.634770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.634770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649768 (E_RNA) where: Base-Base interactions energy: -449.746 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.003 local terms energy: -164.018646 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -591.994825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012960 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.004 local terms energy: -154.809968 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.245821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382386 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.022 local terms energy: -160.986111 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.138 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -586.702386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017922 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.591 local terms energy: -156.205864 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.696642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063469 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.061554 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -585.726793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119048 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.755114 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.782 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186859 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.944549 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.372048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.544420 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.004 local terms energy: -139.767687 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -525.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776744 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.011 local terms energy: -135.725930 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -539.026040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487627 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.001 local terms energy: -145.573588 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.955823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104225 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.003 local terms energy: -158.584778 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -597.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291937 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.220033 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.854 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -599.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120093 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.041 local terms energy: -168.265520 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -589.024314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242701 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.008 local terms energy: -164.067970 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.110 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -577.876969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042782 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.280 local terms energy: -147.888193 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -51.025 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.244969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588730 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.043 local terms energy: -159.241984 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.258597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646765 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.253 local terms energy: -146.507855 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.130 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -563.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318391 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.002 local terms energy: -137.430116 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.130949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718202 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.284 local terms energy: -138.944610 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.688 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -510.565252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910132 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.063 local terms energy: -119.211746 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.501907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.501907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794140 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.003018 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.461 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -597.760408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021745 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.005 local terms energy: -162.914533 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.255075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398135 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.002 local terms energy: -159.502555 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.683 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -579.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265352 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -147.768233 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -597.583774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815130 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.006 local terms energy: -160.599863 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -582.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641215 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.042 local terms energy: -151.233015 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.959162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401076 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.003 local terms energy: -151.060101 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -550.088378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843460 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.242 local terms energy: -148.669870 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.138 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -553.114796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728205 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.134 local terms energy: -137.645353 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -531.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.594017 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.123 local terms energy: -130.057705 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.910896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203690 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.001 local terms energy: -168.496202 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -607.372325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485327 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.001 local terms energy: -165.320562 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.421836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859150 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.297 local terms energy: -159.928653 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -585.401174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545464 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.016 local terms energy: -152.561511 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.719100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901954 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.001 local terms energy: -153.161776 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727483 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.402693 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -570.580112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001710 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.041 local terms energy: -161.134599 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -563.746412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385963 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.413 local terms energy: -148.422607 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -556.153114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857342 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.002 local terms energy: -138.788811 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -546.340612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859427 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.005 local terms energy: -132.964490 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -614.771037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.139658 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.001 local terms energy: -166.261513 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642791 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.000 local terms energy: -161.505480 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.295 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: 405 Temperature: 1.000000 Total energy: -599.229361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338589 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.043100 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -596.667144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007285 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.003 local terms energy: -165.974474 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -52.017 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -568.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785569 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.008 local terms energy: -152.665279 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.028375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216702 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -156.055160 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -573.065916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520459 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -132.711704 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.454153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103935 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.302 local terms energy: -143.325960 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -542.912019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278422 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.415 local terms energy: -127.327020 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -46.922 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -544.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.110287 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.575 local terms energy: -132.611502 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.373 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -614.105977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.105977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.372710 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.239 local terms energy: -167.665675 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902773 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.653764 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -602.791219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846317 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.115 local terms energy: -167.731286 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.323395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821790 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.002 local terms energy: -145.623163 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -584.826936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009631 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.126 local terms energy: -154.312892 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.718084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925354 (E_RNA) where: Base-Base interactions energy: -418.871 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.011 local terms energy: -155.826264 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.601386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886894 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.002 local terms energy: -147.401592 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -552.943506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174194 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.083 local terms energy: -146.674203 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -558.308952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680477 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.007 local terms energy: -148.230420 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -540.908495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883625 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.417 local terms energy: -142.125073 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -44.732 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -617.881248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.881248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.021888 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -174.771410 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.770 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: 407 Temperature: 0.950000 Total energy: -605.508126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760284 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.240 local terms energy: -164.292390 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -599.527084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836347 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.005 local terms energy: -158.853432 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -52.002 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -587.504824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626438 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.000 local terms energy: -156.052000 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.388707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506773 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.280 local terms energy: -153.096340 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -575.024942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070920 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.003 local terms energy: -153.294465 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.124136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290269 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.009 local terms energy: -150.762354 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.334 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: 407 Temperature: 1.250000 Total energy: -573.542152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645872 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.014 local terms energy: -148.924619 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.988261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814805 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.001 local terms energy: -143.379366 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -539.234823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538235 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.570 local terms energy: -130.821840 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -45.541 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.468682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506901 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.238385 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.876940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961214 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -162.307978 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976512 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.040 local terms energy: -160.396532 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.316676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859657 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.043 local terms energy: -159.108327 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -578.792193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933271 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.018 local terms energy: -153.044845 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.232 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -562.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231359 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.007 local terms energy: -149.667196 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195948 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.483654 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.354 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -574.251514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892348 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.239 local terms energy: -158.985175 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.802 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.987536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340253 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.004 local terms energy: -141.585526 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -533.904589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160567 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.635 local terms energy: -140.709858 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.072 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -612.173090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233285 (E_RNA) where: Base-Base interactions energy: -448.629 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.004 local terms energy: -163.600215 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.748591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801857 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.000 local terms energy: -153.813137 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -585.136836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236977 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.008 local terms energy: -146.790962 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -586.355941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464099 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.003 local terms energy: -150.791110 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.486 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.074470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400107 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.238 local terms energy: -156.752274 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.747386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097235 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -153.919 Base-Backbone interact. energy: 0.484 local terms energy: -148.174536 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -578.527915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968529 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.001 local terms energy: -145.852858 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715085 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -148.076844 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -552.775427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373908 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.044 local terms energy: -143.182017 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -552.410877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545833 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -148.897 Base-Backbone interact. energy: 0.243 local terms energy: -145.486917 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.111280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401221 (E_RNA) where: Base-Base interactions energy: -450.151 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.003 local terms energy: -159.247659 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.248967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458186 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.002 local terms energy: -156.754465 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -596.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526618 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -159.771794 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.637632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.637632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988114 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.001 local terms energy: -156.705566 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -582.622772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872559 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.006 local terms energy: -151.412226 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.894 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.119841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401342 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.001 local terms energy: -141.343207 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -578.251633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563369 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.000 local terms energy: -153.714486 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.484 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.657537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909316 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.002 local terms energy: -144.572363 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -564.230471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710239 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.002 local terms energy: -142.721257 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -547.190439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611453 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.160 local terms energy: -144.846910 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.253 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.878564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009083 (E_RNA) where: Base-Base interactions energy: -448.016 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.279 local terms energy: -161.713758 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.427 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: 411 Temperature: 0.950000 Total energy: -607.867669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990128 (E_RNA) where: Base-Base interactions energy: -451.793 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.005 local terms energy: -156.192216 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -53.556 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -596.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.343100 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.017 local terms energy: -167.136531 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.601 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -578.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967397 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.169 local terms energy: -147.046436 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -46.880 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: 411 Temperature: 1.100000 Total energy: -570.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798207 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -153.394388 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226103 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.005 local terms energy: -145.731046 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -574.485177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760528 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.083 local terms energy: -157.988074 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -563.623219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559584 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.001 local terms energy: -149.417010 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -559.393092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793077 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -160.299 Base-Backbone interact. energy: 0.277 local terms energy: -147.320155 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -531.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192764 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.003 local terms energy: -138.195089 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -48.120 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.739306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.855980 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.239 local terms energy: -167.358177 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.206 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.703702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887547 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.051 local terms energy: -163.112359 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.127470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450278 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.489313 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -588.071730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314559 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.003 local terms energy: -156.088946 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.061 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -582.428565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.428565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.916090 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -147.495080 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -571.746417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852545 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.515855 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -576.176883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289000 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -150.596821 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -574.559446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935149 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -153.231472 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -543.848510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929661 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.002 local terms energy: -142.428890 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -550.138502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.138502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.021940 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.157 local terms energy: -141.171443 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.847 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.993576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.304955 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.001 local terms energy: -173.100294 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.473 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -607.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266493 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.006 local terms energy: -162.258313 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747078 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.003 local terms energy: -155.288509 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.944 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: 413 Temperature: 1.050000 Total energy: -594.531077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.892973 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.577 local terms energy: -155.513418 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -588.632889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215450 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.005 local terms energy: -150.771067 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -584.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558881 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.005 local terms energy: -155.577424 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -51.012 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -572.245418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870143 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.001008 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -569.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.565808 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.001 local terms energy: -148.934589 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -550.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048871 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.239 local terms energy: -140.154863 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -566.285363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651026 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.003 local terms energy: -147.627302 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.485 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -615.798455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.804027 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.003 local terms energy: -172.378178 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138623 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.002 local terms energy: -157.231454 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.766077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107882 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.031 local terms energy: -156.497964 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -589.369909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.369909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767649 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.029 local terms energy: -155.821006 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -51.854 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176055 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.004 local terms energy: -158.649424 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -583.668012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358992 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.165 local terms energy: -168.297877 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -577.334880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646942 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -157.878 Base-Backbone interact. energy: 0.484 local terms energy: -156.965298 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -564.033648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416564 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.012 local terms energy: -143.229987 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.485 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -547.644114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015675 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.001 local terms energy: -136.450441 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -563.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994437 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.000 local terms energy: -142.430669 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.553497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.553497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.618579 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -176.819 Base-Backbone interact. energy: -0.003 local terms energy: -160.198151 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.758 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -604.086771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361252 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.000 local terms energy: -166.320817 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651061 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.000 local terms energy: -161.701586 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.541916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233918 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.124 local terms energy: -153.088879 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.692 (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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.674198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824936 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.268 local terms energy: -165.249827 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -584.920731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180518 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.002 local terms energy: -153.216592 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -581.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010425 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -151.614175 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -567.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003913 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.001 local terms energy: -144.515527 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -550.156773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834371 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.005 local terms energy: -142.602110 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -548.558456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.558456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962692 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.003 local terms energy: -146.980397 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.954549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071980 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.000 local terms energy: -172.869439 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -52.272 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -603.588739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831300 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.009 local terms energy: -160.748944 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.445 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: 416 Temperature: 1.000000 Total energy: -600.327364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475402 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.002 local terms energy: -166.323874 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456506 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.042 local terms energy: -150.876601 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.555 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -587.111014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396686 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.000 local terms energy: -151.160288 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.673249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.673249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975893 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.041 local terms energy: -154.257989 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.394 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -577.610541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.610541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740707 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.001 local terms energy: -157.849936 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -562.542627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005791 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.048 local terms energy: -149.457849 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -544.969465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197537 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.002 local terms energy: -128.970475 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -546.008392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364018 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -153.201 Base-Backbone interact. energy: 2.114 local terms energy: -131.926851 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.235392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502253 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.000 local terms energy: -161.200734 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -601.946006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.946006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319867 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.009 local terms energy: -165.356702 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -602.507378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687215 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.122 local terms energy: -171.771614 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.345 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -588.449037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657725 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.423679 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873443 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.413 local terms energy: -153.769067 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -577.192101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437027 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.162 local terms energy: -150.737969 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906589 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.004 local terms energy: -149.599990 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -543.035953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003268 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.004 local terms energy: -136.155284 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.307 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -552.159089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310416 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.045 local terms energy: -131.739193 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -535.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260290 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.005 local terms energy: -141.003299 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -44.894 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.929358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.249156 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.136 local terms energy: -162.597978 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.886016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957099 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -164.331025 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.344 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.898734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146142 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.123 local terms energy: -156.465861 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -603.047766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345628 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -167.812 Base-Backbone interact. energy: 0.512 local terms energy: -167.208452 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.645 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -590.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201263 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -158.955858 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -574.180560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451472 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.002 local terms energy: -155.604845 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.939935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413830 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.854 local terms energy: -156.138861 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -565.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525324 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.125 local terms energy: -146.052048 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.307 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: 418 Temperature: 1.300000 Total energy: -550.038106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382493 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.166 local terms energy: -145.588669 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -47.258 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -543.101647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551825 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.044 local terms energy: -132.995389 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -48.741 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.322081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.322081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612325 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.082 local terms energy: -163.257392 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -596.031309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.031309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239586 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.003 local terms energy: -160.665029 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.410194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796110 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.000 local terms energy: -158.868280 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.143 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -596.349970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956295 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.001 local terms energy: -161.433852 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -589.138727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.138727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230927 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.006 local terms energy: -161.324651 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -569.927819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747160 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -156.358 Base-Backbone interact. energy: 2.038 local terms energy: -154.122539 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -568.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093364 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.003 local terms energy: -146.268414 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -557.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821894 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.193 local terms energy: -141.415900 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -559.653738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986958 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.488 local terms energy: -143.823978 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -541.906849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059867 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.119 local terms energy: -136.337954 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -47.448 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639339 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.002 local terms energy: -160.859015 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -598.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790311 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.001 local terms energy: -162.454609 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.349 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -593.245823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378494 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.003 local terms energy: -154.973880 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.681590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.681590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776634 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.319714 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.519 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -577.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350275 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.001 local terms energy: -154.649878 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -584.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313258 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.045 local terms energy: -154.152771 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.663604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850939 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.025 local terms energy: -151.055907 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070193 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.152 local terms energy: -150.222276 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -564.152329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488962 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.506 local terms energy: -144.010982 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.270 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -557.227889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343593 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.042 local terms energy: -145.259404 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.031 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.265366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.265366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.474828 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.042 local terms energy: -171.327320 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -49.585 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876829 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.722246 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.084 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -587.721346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931434 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.000 local terms energy: -161.393379 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -587.516937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855774 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.028 local terms energy: -159.834912 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -579.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580252 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -163.755064 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.525 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -579.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428741 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -151.415924 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353339 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.010 local terms energy: -148.786917 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.868817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094746 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.001 local terms energy: -142.351057 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -47.699 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -563.971093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617352 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.241 local terms energy: -159.317538 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.427 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: 421 Temperature: 1.350000 Total energy: -543.488136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.488136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739624 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -128.653588 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.236 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.518321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722409 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.239 local terms energy: -167.012354 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413838 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.727694 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -593.711260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865588 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.003 local terms energy: -158.113545 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463715 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.240 local terms energy: -151.850285 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -582.911982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447389 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.041 local terms energy: -153.765830 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -48.303 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -552.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143543 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -160.745 Base-Backbone interact. energy: 0.143 local terms energy: -135.745522 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.515901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029427 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.009 local terms energy: -142.727663 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -555.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772229 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.002 local terms energy: -138.934799 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -557.788422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133074 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.149 local terms energy: -150.731689 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -545.934338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.934338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370877 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.629 local terms energy: -137.933100 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.140 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.559817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764291 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.002 local terms energy: -174.295978 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.196 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -603.266495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498890 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.003 local terms energy: -163.438612 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -582.716262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059294 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.909080 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -596.289943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472442 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.002 local terms energy: -160.626347 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.311 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -587.360596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726435 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.158 local terms energy: -153.118971 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -52.969 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -575.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709229 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.002 local terms energy: -138.604184 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -554.232533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494686 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.010 local terms energy: -145.191553 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.400 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924501 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.002 local terms energy: -151.844820 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -550.798730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.243687 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -159.214 Base-Backbone interact. energy: 0.242 local terms energy: -142.088721 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -51.275 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -553.516084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448318 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.004 local terms energy: -142.089110 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061470 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.000 local terms energy: -164.052536 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828808 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.123 local terms energy: -157.673212 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -598.075056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395497 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.893635 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -580.025387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243278 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.020 local terms energy: -154.017285 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -594.731016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098516 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.001 local terms energy: -158.501510 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.824 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -578.827516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084812 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.003 local terms energy: -154.406884 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810295 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -149.502156 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.841 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207046 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.781 local terms energy: -139.307458 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -557.495157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.495157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938898 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.003 local terms energy: -140.150487 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -545.603354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079099 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.001 local terms energy: -141.283977 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495006 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.446608 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.837 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.270207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602693 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.004 local terms energy: -160.154976 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.793 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: 425 Temperature: 1.000000 Total energy: -602.373085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462667 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.000 local terms energy: -163.015049 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.250 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -582.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959433 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.008 local terms energy: -157.557374 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.530 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.323372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747856 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.432911 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.366 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -581.135113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310060 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.555158 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.555174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133065 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.701072 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -566.065311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475685 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.000 local terms energy: -154.973620 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.564 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -532.517613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.517613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577537 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.039 local terms energy: -151.886357 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -553.903865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175827 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.001 local terms energy: -133.489959 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -49.829 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: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -606.935565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139475 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.277085 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.726 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.357548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550922 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -175.383748 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -599.852228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.852228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165514 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.004 local terms energy: -156.562312 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -571.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992671 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.062 local terms energy: -155.850980 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.620 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -587.943015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169470 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.466185 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.872 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -572.100021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487171 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.005 local terms energy: -159.212772 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -564.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703508 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.003 local terms energy: -143.373869 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -51.826 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -569.941915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217199 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.006 local terms energy: -149.113560 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -554.925652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174312 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.018 local terms energy: -148.075631 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -539.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.201523 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.015 local terms energy: -140.900077 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.781 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.779114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839227 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -178.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.061956 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -606.427094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571891 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.001 local terms energy: -164.091505 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -598.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407139 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.000 local terms energy: -158.254614 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.410 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -573.481695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623883 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.000 local terms energy: -147.194265 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -589.379774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500827 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.010 local terms energy: -167.983197 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -578.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518672 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.001 local terms energy: -155.586583 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.753 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.670225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816072 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.162 local terms energy: -147.192394 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -554.907764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.907764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085516 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.003 local terms energy: -145.578414 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.872 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -547.542075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.004090 (E_RNA) where: Base-Base interactions energy: -412.035 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.002 local terms energy: -135.967241 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.016 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: 427 Temperature: 1.350000 Total energy: -550.304879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618324 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.021 local terms energy: -138.475045 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.028449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196065 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.828601 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -601.341200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852311 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.239 local terms energy: -157.263856 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -588.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822588 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.003 local terms energy: -161.317403 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -593.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129533 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.044 local terms energy: -155.669700 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.658 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.401698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851203 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.002 local terms energy: -159.205343 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.789836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985549 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.005 local terms energy: -151.069726 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.894628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093536 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.004 local terms energy: -138.301260 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -563.716787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089769 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.003 local terms energy: -146.308083 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.111 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -552.909106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162156 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.029 local terms energy: -136.339413 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -553.596170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889889 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.001 local terms energy: -133.681887 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.886372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.022690 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.122 local terms energy: -171.560411 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -599.732232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037870 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.000 local terms energy: -155.438825 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.434876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501008 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.001 local terms energy: -165.116136 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.218220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643701 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.003 local terms energy: -160.357713 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -581.884556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045738 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -153.149083 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.525082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016536 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.805146 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -570.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077371 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.283 local terms energy: -144.088674 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786364 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.004 local terms energy: -144.973209 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861178 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.167 local terms energy: -140.338254 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -552.532218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905678 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.004 local terms energy: -141.865563 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -604.054507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321218 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.002 local terms energy: -163.420157 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.466 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: 430 Temperature: 0.950000 Total energy: -599.660413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.838698 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.001 local terms energy: -160.926115 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.216 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -602.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301053 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.010 local terms energy: -166.603778 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221728 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.004 local terms energy: -156.741646 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.590348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949685 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.002 local terms energy: -154.179232 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -574.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308111 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.004 local terms energy: -158.387644 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.866 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -564.290786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644024 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.015 local terms energy: -141.183621 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.991204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293645 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.023 local terms energy: -145.871860 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -559.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087962 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.289 local terms energy: -143.085803 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -534.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204475 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.008 local terms energy: -137.535246 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964613 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.167 local terms energy: -160.852118 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -599.431237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764490 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.149 local terms energy: -165.426064 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.095 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -600.855843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031340 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.038018 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.138837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433689 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.124 local terms energy: -154.279375 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204828 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.001 local terms energy: -152.423650 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.071 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: 431 Temperature: 1.150000 Total energy: -579.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987253 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.008 local terms energy: -156.716430 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -575.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799647 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.003 local terms energy: -149.623785 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -562.672379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501957 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -164.187 Base-Backbone interact. energy: 1.517 local terms energy: -148.936490 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -534.941404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722907 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.008 local terms energy: -123.591545 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -43.155 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -527.656181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.656181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887954 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.003 local terms energy: -128.878544 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640453 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.002 local terms energy: -168.036037 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.122 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -595.034219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144667 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.001 local terms energy: -157.047614 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.682 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -598.250092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396741 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.284643 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.005652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183984 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.507430 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.333 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -580.960797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309545 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.003 local terms energy: -150.537440 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.571056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222863 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.003 local terms energy: -150.337007 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -576.963139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072292 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.165 local terms energy: -155.704244 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -557.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228665 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.156 local terms energy: -145.575645 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -560.808272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198884 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.014 local terms energy: -149.572070 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -50.152 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: 432 Temperature: 1.350000 Total energy: -537.544603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.207558 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.003 local terms energy: -129.669795 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -46.501 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -602.008033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281016 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.867479 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -609.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212108 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.000 local terms energy: -170.855631 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -51.851 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: 433 Temperature: 1.000000 Total energy: -597.747234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876360 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.042 local terms energy: -157.470418 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -581.344930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520614 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.001 local terms energy: -152.633059 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817350 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.041 local terms energy: -147.758277 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.394 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: 433 Temperature: 1.150000 Total energy: -579.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593591 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.575 local terms energy: -154.253232 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -568.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651807 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.011 local terms energy: -153.726826 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -559.215509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506432 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.011 local terms energy: -141.299442 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -567.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576138 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.019 local terms energy: -150.880507 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -524.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057093 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.006 local terms energy: -136.552180 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314029 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.122 local terms energy: -167.923566 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.635 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.401178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660670 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.001 local terms energy: -168.298188 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696775 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.004 local terms energy: -160.119314 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674043 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.001 local terms energy: -159.196182 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.863911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711964 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.128 local terms energy: -151.930335 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.492602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953399 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.002 local terms energy: -140.130450 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -45.814 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.489981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798243 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.283 local terms energy: -148.969706 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -552.955952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634686 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.002 local terms energy: -136.362772 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -519.292518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.847428 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.167 local terms energy: -132.294918 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -551.539164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.539164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649311 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.139 local terms energy: -136.852120 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.945 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.415384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635226 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.079 local terms energy: -160.323973 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.285464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538173 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.239 local terms energy: -165.299200 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -586.436718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811501 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.608 local terms energy: -153.440938 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.919 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.065837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455592 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.282 local terms energy: -152.423297 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.926496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511240 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.122 local terms energy: -152.834385 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.782363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290925 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.010 local terms energy: -157.871794 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -580.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723315 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.000 local terms energy: -154.026823 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -525.919660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235882 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -145.734 Base-Backbone interact. energy: 1.414 local terms energy: -131.348551 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -549.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454227 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.001 local terms energy: -142.943154 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.709 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -547.751675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905807 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.609 local terms energy: -147.718033 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.824710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970327 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.001 local terms energy: -165.339174 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -606.339529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593433 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.295 local terms energy: -167.856718 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.161 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.524177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798826 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.000 local terms energy: -159.760294 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.329409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923352 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.025 local terms energy: -155.633402 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.973 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -588.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.490678 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.050 local terms energy: -161.705644 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.708 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: 436 Temperature: 1.150000 Total energy: -565.006275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495654 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.739512 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -577.982475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457736 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.290 local terms energy: -144.051654 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -528.202068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606704 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.054 local terms energy: -132.523119 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -553.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.520874 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -157.789 Base-Backbone interact. energy: 0.143 local terms energy: -140.944008 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -46.806 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -536.589990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.097202 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.001 local terms energy: -123.408065 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.022385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.022385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273346 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.293 local terms energy: -166.931786 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.318 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -606.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247730 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.028 local terms energy: -160.379373 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -601.375703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.375703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513977 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.004 local terms energy: -160.244459 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.390034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470388 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.008 local terms energy: -154.472671 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.531 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: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -581.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506657 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.006 local terms energy: -147.686165 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -582.090452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413856 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.012 local terms energy: -156.766227 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -586.721205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976736 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -155.747318 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.679 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.072960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234176 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.246 local terms energy: -146.140050 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -534.163055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819493 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.005 local terms energy: -152.385371 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 2.656 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -532.341196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903336 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.005 local terms energy: -133.903634 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -48.443 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.371851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575404 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.001 local terms energy: -166.745924 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.601 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.083658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122676 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.003 local terms energy: -164.428142 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.203238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470052 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -168.125 Base-Backbone interact. energy: 0.099 local terms energy: -170.198961 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -584.841444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122931 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.046 local terms energy: -161.678006 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -570.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181979 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -141.833743 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.250 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -569.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077190 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.591 local terms energy: -157.719789 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119212 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -159.229 Base-Backbone interact. energy: 1.975 local terms energy: -146.191828 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -573.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625704 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.000 local terms energy: -151.673451 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -550.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036482 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.007 local terms energy: -140.239602 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -510.391514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.391514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.149835 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -143.335 Base-Backbone interact. energy: 1.776 local terms energy: -123.552715 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.505 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.100638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166524 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -158.375511 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.492 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.737648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075542 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.046 local terms energy: -162.496416 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.253547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713622 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.000 local terms energy: -153.157088 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.065 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229915 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.005 local terms energy: -147.695010 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.159816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342678 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.002 local terms energy: -146.309907 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781941 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.006 local terms energy: -151.386059 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -587.401746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559078 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -154.340169 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -578.254152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900591 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.007 local terms energy: -157.641853 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -564.561734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288025 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.560041 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.825 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: 439 Temperature: 1.350000 Total energy: -517.654700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315479 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -149.027 Base-Backbone interact. energy: 0.090 local terms energy: -131.224097 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.574426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.574426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863118 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.128 local terms energy: -165.718903 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.118 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.713588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896985 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.004 local terms energy: -160.782063 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -595.890693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155634 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.000 local terms energy: -160.313450 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316965 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.024 local terms energy: -157.718361 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463506 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.008 local terms energy: -156.633600 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -578.522252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996998 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.340877 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -574.496270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.870865 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.474 local terms energy: -153.233089 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -564.837960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952217 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.010 local terms energy: -135.675060 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -559.568401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145868 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.000 local terms energy: -155.427876 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -513.317011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908825 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.064 local terms energy: -136.969632 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -598.708546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.847688 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.002 local terms energy: -159.375864 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.287423 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.000 local terms energy: -164.441619 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -51.417 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -591.251818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426394 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.246 local terms energy: -155.479430 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.049 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.528453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948640 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.004 local terms energy: -155.223624 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -584.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787399 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.412 local terms energy: -152.431744 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.659461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709097 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.002 local terms energy: -139.921191 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -567.836557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.142894 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.931832 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -566.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195749 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.001 local terms energy: -143.114469 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -552.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592791 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.005 local terms energy: -138.028747 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.363 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -510.234300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014325 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.413 local terms energy: -121.340662 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -597.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185664 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.011 local terms energy: -166.093651 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -601.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825810 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.002 local terms energy: -163.236539 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.275 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: 442 Temperature: 1.000000 Total energy: -599.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139046 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.282 local terms energy: -156.090413 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.291452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392611 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -157.220689 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726776 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.000 local terms energy: -156.476505 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.566228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654236 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -148.182189 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -563.944892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485654 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -143.218027 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.030 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -559.069665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467306 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.013 local terms energy: -136.154279 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -551.547541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610211 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.369 local terms energy: -138.908264 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -505.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.896426 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.026 local terms energy: -130.938756 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.635711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785038 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.002 local terms energy: -154.866225 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -598.487052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804658 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.007 local terms energy: -161.259753 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -607.998339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115240 (E_RNA) where: Base-Base interactions energy: -450.028 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.001 local terms energy: -158.086836 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.475 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: 443 Temperature: 1.050000 Total energy: -592.245812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365678 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.246 local terms energy: -161.036639 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.612 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.731449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984073 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.002 local terms energy: -159.062811 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -584.481983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833347 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.041 local terms energy: -162.470077 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -558.833114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284455 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.007 local terms energy: -142.259641 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.496 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -557.428403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608048 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.008 local terms energy: -141.840408 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -561.502897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050544 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -145.950463 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -506.181083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705898 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.006 local terms energy: -115.204502 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -37.892 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.068275 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.000 local terms energy: -168.012340 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.084939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242336 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.674204 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.881204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037979 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.276945 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.401784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.627023 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.003 local terms energy: -160.835297 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.452410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715045 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -166.889932 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.944 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.444255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238666 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.251 local terms energy: -159.002206 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -575.243637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623981 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.034 local terms energy: -155.341606 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -558.810965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942973 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -127.678906 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -527.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372582 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.222 local terms energy: -139.802468 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.988 (S_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: 444 Temperature: 1.350000 Total energy: -531.426734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.426734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610750 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.035 local terms energy: -124.178275 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -47.217 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -616.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.164280 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.000 local terms energy: -167.818302 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -53.089 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: 445 Temperature: 0.950000 Total energy: -603.248913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532951 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -160.705686 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -600.999344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803097 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.001 local terms energy: -171.705281 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -52.309 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -597.889985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396255 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.690963 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -592.500855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854942 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.002 local terms energy: -157.053001 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.002090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.002090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540555 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.241 local terms energy: -151.999300 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -562.200660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386955 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.002 local terms energy: -148.122720 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -554.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608821 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.006 local terms energy: -140.078909 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -536.779605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104885 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -149.398 Base-Backbone interact. energy: 0.078 local terms energy: -130.692485 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -538.737127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.737127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959835 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.005 local terms energy: -140.610934 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.950 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -614.398721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.508576 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.574 local terms energy: -164.441892 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -604.125338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166397 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.001 local terms energy: -160.894618 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -601.851489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181406 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.001 local terms energy: -163.169857 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.473 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: 446 Temperature: 1.050000 Total energy: -592.489729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952780 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.003 local terms energy: -160.783847 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -579.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720123 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.240 local terms energy: -156.064033 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -592.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228220 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.004 local terms energy: -163.602071 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.010 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -568.595338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046831 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.293 local terms energy: -144.207768 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -569.208908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764700 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.004 local terms energy: -151.679506 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -554.177606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586047 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -158.048 Base-Backbone interact. energy: 0.367 local terms energy: -143.156279 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -522.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417844 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.433 local terms energy: -140.688334 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.880455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216196 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -175.577 Base-Backbone interact. energy: -0.239 local terms energy: -160.143367 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -606.782043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896501 (E_RNA) where: Base-Base interactions energy: -443.337 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.002 local terms energy: -163.558264 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.373 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: 447 Temperature: 1.000000 Total energy: -591.222966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.307530 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.004 local terms energy: -160.657927 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.054 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268063 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.076 local terms energy: -159.076008 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -51.185 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -583.218253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730733 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.038 local terms energy: -159.998337 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.966 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -563.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655294 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.002 local terms energy: -149.414067 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.375 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: 447 Temperature: 1.200000 Total energy: -577.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915332 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.041 local terms energy: -147.059132 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -557.830934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145951 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.002 local terms energy: -147.492239 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -545.504631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.504631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.311112 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.017 local terms energy: -133.722425 where: bonds (distance) C4'-P energy: -5.846 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -528.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793613 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -147.959 Base-Backbone interact. energy: -1.125 local terms energy: -131.774507 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.683020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782917 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.001 local terms energy: -159.391561 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.561 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674553 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.213 local terms energy: -164.337187 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567944 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.514737 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.506664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.806924 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.007 local terms energy: -156.207741 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.094 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -576.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578985 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.044 local terms energy: -155.834686 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -560.964781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445536 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.002 local terms energy: -145.613881 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.480 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -561.262131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515720 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.122 local terms energy: -135.457222 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.376145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.872351 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.002 local terms energy: -145.007842 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.542 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: 448 Temperature: 1.300000 Total energy: -531.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193159 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.180 local terms energy: -138.723395 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -549.768694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898253 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.018 local terms energy: -137.058446 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -47.630 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: 449 Temperature: 0.900000 Total energy: -605.622099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832764 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.042 local terms energy: -159.666146 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.394 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.248508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338285 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.003 local terms energy: -161.695635 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -606.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171568 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.587383 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.606 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.321501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565072 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.515051 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -582.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584010 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.001 local terms energy: -158.738913 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.955975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.717847 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.031 local terms energy: -152.239961 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -554.187120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485906 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.002 local terms energy: -143.824188 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -561.811179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160582 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.002 local terms energy: -138.988147 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -536.756307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063418 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.225 local terms energy: -139.774719 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -548.870223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.873188 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.002 local terms energy: -142.427170 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.730 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: 450 Temperature: 0.900000 Total energy: -611.399244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496807 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.001 local terms energy: -162.761308 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -608.243994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347275 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.003 local terms energy: -169.592226 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.192 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.521125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602636 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.000 local terms energy: -160.883953 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352343 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.042 local terms energy: -153.052376 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.772 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: 450 Temperature: 1.100000 Total energy: -585.161771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741482 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.004 local terms energy: -158.977025 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -578.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779019 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.017 local terms energy: -156.380579 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.443 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -556.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568947 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.003 local terms energy: -141.164748 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -563.512634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691377 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.005 local terms energy: -151.025420 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -551.010266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.010266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066912 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.007 local terms energy: -131.880897 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -50.359 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -548.343124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736412 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.165 local terms energy: -141.446911 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.381882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631963 (E_RNA) where: Base-Base interactions energy: -448.791 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.002 local terms energy: -155.838908 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.648279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860685 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.002 local terms energy: -166.317576 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.465844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621582 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.321281 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594632 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.005 local terms energy: -160.044042 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.158 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: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -576.918434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483089 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.166 local terms energy: -158.792743 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -582.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.717420 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.319 local terms energy: -147.084794 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -567.031979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314860 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.003 local terms energy: -146.492919 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -47.621 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -559.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707707 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.001 local terms energy: -154.323840 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -560.423375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673468 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.002 local terms energy: -148.611777 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.307 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: 451 Temperature: 1.350000 Total energy: -545.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.808896 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.007 local terms energy: -142.480433 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.536716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674684 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.474973 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.122 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: 452 Temperature: 0.950000 Total energy: -602.693566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819140 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.002 local terms energy: -158.998003 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.937 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -596.146342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354477 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.002 local terms energy: -162.966607 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.162 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -590.396593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965794 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.008 local terms energy: -152.897639 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -50.223 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -588.356515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529580 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.450 local terms energy: -163.313252 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -573.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869495 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.292 local terms energy: -151.203506 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -556.995204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249778 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.003 local terms energy: -137.554142 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -555.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754189 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.633 local terms energy: -136.047508 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -568.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473679 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.216 local terms energy: -139.424101 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -530.078295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.572602 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.161 local terms energy: -134.040561 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.494 (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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.894954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.098616 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.281 local terms energy: -173.377460 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.168 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -609.662835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.662835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978670 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.066732 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -602.543828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703337 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.016 local terms energy: -160.810426 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.852362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354053 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.009 local terms energy: -155.033976 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -588.326690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732924 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.003 local terms energy: -164.371383 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -48.989 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -564.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352474 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.139126 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.140285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513564 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.003 local terms energy: -146.421910 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.713 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -563.770505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939654 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.002 local terms energy: -143.285804 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.498 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -552.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726208 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.019 local terms energy: -142.807822 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -532.840853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.840853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375917 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.030 local terms energy: -124.255041 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167288 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.002 local terms energy: -163.295268 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.603 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.440513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598218 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.293 local terms energy: -162.029991 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.688950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117010 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.172203 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -588.811094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285395 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.002 local terms energy: -157.262635 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -590.842602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487251 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.008 local terms energy: -166.176532 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -557.984983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263667 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.003 local terms energy: -138.802980 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -45.991 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -562.765166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325379 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.241 local terms energy: -143.324032 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -552.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229308 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.004 local terms energy: -134.532860 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.900 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -558.911186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177610 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -159.007 Base-Backbone interact. energy: 0.931 local terms energy: -146.804108 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -557.722128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047909 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -139.057070 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767891 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.002 local terms energy: -165.407310 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.230 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.121786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144564 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.003 local terms energy: -156.756196 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288313 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.971872 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -52.890 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -594.678420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151236 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.011 local terms energy: -163.569617 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -589.984792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047240 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.000 local terms energy: -155.488559 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058409 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.590 local terms energy: -149.477696 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -552.684948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387157 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.001 local terms energy: -150.040589 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -552.477847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969213 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.001 local terms energy: -141.000011 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -538.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622850 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.000 local terms energy: -133.653702 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -546.591665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894384 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -136.354694 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.993867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.993867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137501 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.001 local terms energy: -167.845505 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -603.586502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721816 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.000 local terms energy: -164.581139 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181447 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.005 local terms energy: -158.981701 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -585.978306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060321 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.632 local terms energy: -163.451064 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -51.653 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -589.853095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419480 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.002 local terms energy: -161.968363 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.147 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -579.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729723 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.002 local terms energy: -152.608702 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -48.616 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -574.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084012 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.159 local terms energy: -155.519447 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -557.397488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568932 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.239 local terms energy: -140.414369 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -551.360028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610651 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.002 local terms energy: -140.931700 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -547.260721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514594 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.001 local terms energy: -139.881498 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -608.310073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583963 (E_RNA) where: Base-Base interactions energy: -442.926 where: short stacking energy: -177.571 Base-Backbone interact. energy: -0.001 local terms energy: -165.657421 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.659639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784450 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.003 local terms energy: -168.723921 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -593.224472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454951 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.004 local terms energy: -155.431295 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -586.835539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126158 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.687093 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.640 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511553 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.000 local terms energy: -157.668604 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -571.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822662 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.293 local terms energy: -139.862236 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -568.243043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491742 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.002 local terms energy: -144.284488 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -572.284649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526171 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.001 local terms energy: -150.389954 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -562.211857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595277 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.043 local terms energy: -142.433381 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.530 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -534.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.560989 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.001 local terms energy: -142.598390 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.090368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136078 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.000 local terms energy: -167.031021 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082118 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.289 local terms energy: -158.034730 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.422 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.166766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454311 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.002 local terms energy: -160.814308 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.131 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: 458 Temperature: 1.050000 Total energy: -588.120249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525883 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.936827 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.219 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -571.096283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394702 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.015 local terms energy: -143.108074 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -587.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061246 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -169.382025 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.599605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868291 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.042 local terms energy: -162.519942 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -49.625 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -565.658341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987251 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.002 local terms energy: -143.737603 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -570.678303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889671 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.002 local terms energy: -145.583985 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -530.662505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783867 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.004 local terms energy: -127.420387 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -606.456143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582224 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.280 local terms energy: -158.605816 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.946440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.946440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064984 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.006 local terms energy: -157.439102 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.970 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: 459 Temperature: 1.000000 Total energy: -587.368260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653360 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.013 local terms energy: -152.009280 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.221 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -584.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300847 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -155.353745 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -581.377496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377496 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.000 local terms energy: -152.493246 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.138 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -581.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927497 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.042 local terms energy: -155.067450 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -570.529398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979029 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.005 local terms energy: -146.663143 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.954 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -554.372617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984964 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.005 local terms energy: -138.240387 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -551.823098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350501 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.002 local terms energy: -140.763065 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -48.802 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -525.742350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.488687 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.005 local terms energy: -132.585991 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.090781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207274 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.212 local terms energy: -163.025803 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.029088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.367438 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.631 local terms energy: -159.804733 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -582.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111862 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.004 local terms energy: -152.819745 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -593.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566721 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.001 local terms energy: -156.518300 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -589.845725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973335 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.000 local terms energy: -150.472419 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -574.224398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663570 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.013 local terms energy: -148.222841 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -574.114238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410454 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.003 local terms energy: -149.824719 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -566.168145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480461 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -143.000554 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -553.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943992 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.002 local terms energy: -139.720295 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -48.262 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -536.457896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.457896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121369 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.000 local terms energy: -134.953817 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.716 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.304713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473326 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.002 local terms energy: -160.823334 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.778 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: 461 Temperature: 0.950000 Total energy: -600.207414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331992 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.106 local terms energy: -158.311505 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.258838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747156 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.003 local terms energy: -165.918780 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.332 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.265072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524564 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.000 local terms energy: -156.987903 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -583.598827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354189 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.002 local terms energy: -154.463882 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -50.274 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -574.329051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609570 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -167.070 Base-Backbone interact. energy: 0.398 local terms energy: -147.625438 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -569.735846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879527 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.252 local terms energy: -146.665139 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -562.940566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515210 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.003 local terms energy: -149.477673 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -526.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888208 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.098 local terms energy: -131.050037 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.973 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -553.013935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267705 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.007 local terms energy: -131.844077 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -607.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626487 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.242 local terms energy: -160.277617 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -596.236194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412020 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.004 local terms energy: -160.226264 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -601.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118403 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.002 local terms energy: -161.151512 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -49.710 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.555990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774855 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.044 local terms energy: -158.801178 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -49.756 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -580.915122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101680 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.043 local terms energy: -155.986180 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.002 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -577.306339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742773 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.286 local terms energy: -156.742619 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.226 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -569.306800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877555 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.424061 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -568.124076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476602 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.042 local terms energy: -162.413208 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -556.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592970 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -135.432375 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -541.195551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343380 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.481 local terms energy: -141.985951 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -612.932146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.143854 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.001 local terms energy: -168.151684 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.065698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584522 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.028824 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -589.299462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591789 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.003 local terms energy: -156.718255 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.854 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -578.740506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402704 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.011 local terms energy: -153.225954 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -587.668901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029386 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.003 local terms energy: -156.199858 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -576.766818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951708 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.223 local terms energy: -144.763206 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -50.607 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -573.882370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277386 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.009 local terms energy: -156.936947 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -45.926 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -572.981513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.981513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804424 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.002 local terms energy: -159.571726 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -546.742659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166172 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.002 local terms energy: -133.360192 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -44.412 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -549.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.624074 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.317 local terms energy: -136.988623 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492408 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.002 local terms energy: -162.556992 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.861 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -604.862896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216066 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.001 local terms energy: -168.806495 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -586.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734295 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -161.340168 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -581.406883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612540 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.062 local terms energy: -144.449621 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -583.081338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695880 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.014 local terms energy: -162.097768 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.481 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -578.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902277 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.122 local terms energy: -153.112619 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -573.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978021 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -150.667434 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -574.584069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046110 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.504982 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -548.392231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951710 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.001 local terms energy: -138.064160 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -535.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948549 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.007 local terms energy: -139.032242 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238777 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.012 local terms energy: -167.969816 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -52.054 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -608.374896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.374896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580267 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.011 local terms energy: -165.959424 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.932664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213169 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.002 local terms energy: -159.018067 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -590.102908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330224 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.044 local terms energy: -165.700961 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -582.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299337 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.016 local terms energy: -150.934980 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -584.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362856 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.008 local terms energy: -150.814725 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -573.873587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011362 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.000 local terms energy: -146.492598 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.334 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -561.353564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447201 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.003 local terms energy: -149.659333 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.430 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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -543.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268350 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.638 local terms energy: -124.738172 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -539.074415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.074415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462255 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.561 local terms energy: -124.575614 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -611.070159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249839 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.007 local terms energy: -172.457250 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -53.322 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -609.623672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731933 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.002 local terms energy: -165.014122 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.887497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130535 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.160 local terms energy: -154.082792 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -575.986973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089866 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.009 local terms energy: -149.072649 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -580.861571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965424 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.469 local terms energy: -155.338569 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -573.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824119 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -144.122551 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -576.953156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344528 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.002 local terms energy: -149.879631 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -569.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312780 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.004 local terms energy: -147.365324 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -529.855496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380338 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.003 local terms energy: -118.045364 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -43.441 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -534.333633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786154 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.014 local terms energy: -135.186889 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -607.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269074 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -177.976 Base-Backbone interact. energy: -0.211 local terms energy: -165.614966 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -594.996613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348007 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.280 local terms energy: -151.853531 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.808 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.151556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541911 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -172.838 Base-Backbone interact. energy: 0.021 local terms energy: -157.862481 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.626 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: 467 Temperature: 1.050000 Total energy: -575.911962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036707 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.006 local terms energy: -153.834673 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -577.314046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602226 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -148.185778 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -569.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100487 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -157.387341 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -567.906631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041445 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.006 local terms energy: -137.752543 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -553.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130718 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.123 local terms energy: -145.178132 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -564.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880667 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.001 local terms energy: -142.867478 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -547.969909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229966 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.042 local terms energy: -138.368532 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -46.386 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -610.885823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.885823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902641 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.000 local terms energy: -170.870865 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.621831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718611 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.043 local terms energy: -158.652039 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -588.466280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672925 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.581520 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -594.822614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977707 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -166.852196 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -594.910673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391348 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.000 local terms energy: -165.380727 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317391 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -157.109452 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -558.451507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760038 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.006 local terms energy: -144.608312 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -559.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.034331 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.000 local terms energy: -143.427030 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.602468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162454 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.002 local terms energy: -140.762177 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -547.592188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.659740 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.226 local terms energy: -151.307417 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)